Chem 35 Di Tert Butylbenzaldehyde Dsrpl

Compound 311
  CheckMol                        TMF02:r0:m0
MF=C15H22O MW=218.34
 16 16  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    0.7597   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    0.0119   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8818    0.7716   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5760   -1.4839   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1757    0.0237   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8699   -2.2317   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1639   -1.4720   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4697    0.7835   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -3.7275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    2.1012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7636    1.5432   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175   -0.5105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -3.7156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462   -5.2232   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386   -3.7156   -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
  3  4 02  0  1  0  0
  3  5 01  0  1  0  0
  4  6 01  0  1  0  0
  5  7 02  0  1  0  0
  6  8 02  0  1  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  7  8 01  0  1  0  0
M  END

3,5-di-tert-butylbenzaldehyde

₹ 0.00 0.00

Chemical Name - 3,5-di-tert-butylbenzaldehyde
Mol Weight - 218.339
Smiles - CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1

Property Name	Property Value
Mol Name	3,5-di-tert-butylbenzaldehyde
Molweight	218.339
Monoisotopic Mass	218.167065
Clogp	4.7567
Clogs	-4.26
H Acceptors	1
Total Surface Area	187.18
Relative Psa	0.069666
Polar Surface Area	17.07
Druglikeness	-7.3942
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.4375
Molecular Flexibility	0.57773
Molecular Complexity	0.59413
Fragments	1
Non H Atoms	16
Non Ch Atoms	1
Electronegative Atoms	1
Rotatable Bonds	3
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	8
Symmetric Atoms	8
Smiles	CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1
InChIKey	InChI=1S/C15H22O/c1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h7-10H,1-6H3
InChI	BRUITYMDHWNCIG-UHFFFAOYSA-N

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3,5-di-tert-butylbenzaldehyde