2-phenylpropan-2-yl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate

C34H41NO2 — CID 168830177

IUPAC2-phenylpropan-2-yl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate
SMILESCCC(C)CC(CC(C)(CCC#N)C(=O)OC(C)(C)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H41NO2/c1-6-27(2)25-34(29-19-12-8-13-20-29,30-21-14-9-15-22-30)26-33(5,23-16-24-35)31(36)37-32(3,4)28-17-10-7-11-18-28/h7-15,17-22,27H,6,16,23,25-26H2,1-5H3
InChIKeyINGNUICTZBOGMK-UHFFFAOYSA-N
MW495.71 g/mol
LogP8.59
Rot. Bonds12

About 2-phenylpropan-2-yl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate

2-phenylpropan-2-yl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate (PubChem CID 168830177) has the molecular formula C34H41NO2 and a molecular weight of 495.71 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate
PubChem CID168830177
Molecular FormulaC34H41NO2
Molecular Weight495.71 g/mol
Exact Mass495.31
IUPAC Name2-phenylpropan-2-yl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate
SMILESCCC(C)CC(CC(C)(CCC#N)C(=O)OC(C)(C)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H41NO2/c1-6-27(2)25-34(29-19-12-8-13-20-29,30-21-14-9-15-22-30)26-33(5,23-16-24-35)31(36)37-32(3,4)28-17-10-7-11-18-28/h7-15,17-22,27H,6,16,23,25-26H2,1-5H3
InChIKeyINGNUICTZBOGMK-UHFFFAOYSA-N
XLogP8.59
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-phenylpropan-2-yl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate with MolForge

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Related Compounds

benzyl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate
CID 168830173
2-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 18730969
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
(1-hydroxy-3,7-dimethyl-2-oxo-5,5-diphenylnonan-3-yl)-phenylborinic acid
CID 159093841
4-methyl-5-oxo-4-phenylhexanenitrile
CID 12751068
2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 20813241
4-(2-phenylpropan-2-yloxy)butanenitrile
CID 174653119
5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate
CID 158276501
2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate
CID 22081647
(3-methyl-1-phenyl-1-trimethylsilylpentyl) N,N-diethylcarbamate
CID 134905803
2-phenylpropan-2-yl carbamate;propane
CID 175117543
2,4-dimethyl-4-phenyloctanedinitrile
CID 21433063

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate?
The IUPAC name of 2-phenylpropan-2-yl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate (CID 168830177) is 2-phenylpropan-2-yl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate.
What is the SMILES notation for 2-phenylpropan-2-yl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate?
The canonical SMILES for 2-phenylpropan-2-yl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate is CCC(C)CC(CC(C)(CCC#N)C(=O)OC(C)(C)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate?
The InChIKey is INGNUICTZBOGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO2/c1-6-27(2)25-34(29-19-12-8-13-20-29,30-21-14-9-15-22-30)26-33(5,23-16-24-35)31(36)37-32(3,4)28-17-10-7-11-18-28/h7-15,17-22,27H,6,16,23,25-26H2,1-5H3.
What are the key properties of 2-phenylpropan-2-yl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate?
2-phenylpropan-2-yl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate has a molecular weight of 495.71 g/mol, XLogP of 8.59, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate is sourced from PubChem (CID 168830177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).