Chem 95 Di Isotridecyl Adipate

Compound 42
  CheckMol                        TMF02:r0:m0
MF=C32H62O4 MW=510.84
 36 35  0  0  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    2.2679   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    2.2679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    1.5356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341    1.5356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507    2.2915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    2.2915   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382    1.5592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563    1.5592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257    2.3151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5675    2.3151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7132    1.5828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5793    3.8271   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8786    1.5828   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0007    2.3388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1897    2.3388   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2882    1.6064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5008    1.6064   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5757    2.3624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8120    2.3624   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8632    1.6301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1231    1.6301   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1507    2.3860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4342    2.3860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4382    1.6537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7453    1.6537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7257    2.4096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4264    0.1654   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0565    2.4096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3676    1.6773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6787    2.4333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9899    1.7009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3010    2.4569   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3128    3.9688   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.6121    1.7245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END

Di Isotridecyl Adipate

₹ 0.00 0.00

Chemical Name - Di Isotridecyl Adipate
Mol Weight - 510.84
Smiles - CC(C)CCCCCCCCCCOC(CCCCC(OCCCCCCCCCCC(C)C)=O)=O

Property Name	Property Value
Mol Name	Di Isotridecyl Adipate
Molweight	510.84
Monoisotopic Mass	510.46481
Clogp	11.435
Clogs	-7.59
H Acceptors	4
Total Surface Area	473.28
Relative Psa	0.097363
Polar Surface Area	52.6
Druglikeness	-19.295
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.88889
Molecular Flexibility	0.5979
Molecular Complexity	0.53395
Fragments	1
Non H Atoms	36
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	29
Sp3 Atoms	32
Symmetric Atoms	19
Smiles	CC(C)CCCCCCCCCCOC(CCCCC(OCCCCCCCCCCC(C)C)=O)=O
InChIKey	InChI=1S/C32H62O4/c1-29(2)23-17-13-9-5-7-11-15-21-27-35-31(33)25-19-20-26-32(34)36-28-22-16-12-8-6-10-14-18-24-30(3)4/h29-30H,5-28H2,1-4H3
InChI	WPUKZOKYKHYASK-UHFFFAOYSA-N

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Di Isotridecyl Adipate