Chem 26 Ditertiary Butyl Phenol Pacific

Compound 131
  CheckMol                        TMF02:r0:m0
MF=C14H22O MW=206.33
 15 15  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4904   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2775   -2.2355   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3248   -2.2237   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2656   -3.7259   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5667   -1.4785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366   -3.7141   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6377   -1.4549   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -4.4593   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.8097   -0.1656   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560   -0.7215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -2.7678   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -2.7442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506   -0.6860   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -0.1419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  3  6  1  0  0  0  0
  4  7 02  0  1  0  0
  4  8  1  0  0  0  0
  5  9 02  0  1  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  7  9 01  0  1  0  0
M  END

2,6 Ditertiary Butyl Phenol

₹ 0.00 0.00

Chemical Name - 2,6 Ditertiary Butyl Phenol
Mol Weight - 206.328
Smiles - CC(C)(C)c1cccc(C(C)(C)C)c1O

Property Name	Property Value
Mol Name	2,6 Ditertiary Butyl Phenol
Molweight	206.328
Monoisotopic Mass	206.167065
Clogp	4.4777
Clogs	-3.64
H Acceptors	1
H Donors	1
Total Surface Area	173.99
Relative Psa	0.075292
Polar Surface Area	20.23
Druglikeness	-5.276
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	low
Shape Index	0.46667
Molecular Flexibility	0.55083
Molecular Complexity	0.57248
Fragments	1
Non H Atoms	15
Non Ch Atoms	1
Electronegative Atoms	1
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	9
Symmetric Atoms	8
Smiles	CC(C)(C)c1cccc(C(C)(C)C)c1O
InChIKey	InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3
InChI	DKCPKDPYUFEZCP-UHFFFAOYSA-N

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2,6 Ditertiary Butyl Phenol