benzyl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate

C32H37NO2 — CID 168830173

IUPACbenzyl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate
SMILESCCC(C)CC(CC(C)(CCC#N)C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H37NO2/c1-4-26(2)23-32(28-17-10-6-11-18-28,29-19-12-7-13-20-29)25-31(3,21-14-22-33)30(34)35-24-27-15-8-5-9-16-27/h5-13,15-20,26H,4,14,21,23-25H2,1-3H3
InChIKeyCINWITOCHOXAMW-UHFFFAOYSA-N
MW467.65 g/mol
LogP7.85
Rot. Bonds12

About benzyl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate

benzyl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate (PubChem CID 168830173) has the molecular formula C32H37NO2 and a molecular weight of 467.65 g/mol. Its IUPAC name is benzyl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate.

Molecular Properties

Compound Namebenzyl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate
PubChem CID168830173
Molecular FormulaC32H37NO2
Molecular Weight467.65 g/mol
Exact Mass467.28
IUPAC Namebenzyl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate
SMILESCCC(C)CC(CC(C)(CCC#N)C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H37NO2/c1-4-26(2)23-32(28-17-10-6-11-18-28,29-19-12-7-13-20-29)25-31(3,21-14-22-33)30(34)35-24-27-15-8-5-9-16-27/h5-13,15-20,26H,4,14,21,23-25H2,1-3H3
InChIKeyCINWITOCHOXAMW-UHFFFAOYSA-N
XLogP7.85
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenylpropan-2-yl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate
CID 168830177
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 2,2-diethyl-3-hydroxybutanoate
CID 172821532
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
benzyl N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate
CID 59973864
benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
benzyl 2-amino-2-methylpentanoate
CID 61276990
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
dibenzyl 2-(2-methylbutylamino)propanedioate
CID 134505843

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate?
The IUPAC name of benzyl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate (CID 168830173) is benzyl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate.
What is the SMILES notation for benzyl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate?
The canonical SMILES for benzyl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate is CCC(C)CC(CC(C)(CCC#N)C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate?
The InChIKey is CINWITOCHOXAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO2/c1-4-26(2)23-32(28-17-10-6-11-18-28,29-19-12-7-13-20-29)25-31(3,21-14-22-33)30(34)35-24-27-15-8-5-9-16-27/h5-13,15-20,26H,4,14,21,23-25H2,1-3H3.
What are the key properties of benzyl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate?
benzyl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate has a molecular weight of 467.65 g/mol, XLogP of 7.85, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-cyanoethyl)-2,6-dimethyl-4,4-diphenyloctanoate is sourced from PubChem (CID 168830173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).