2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate

C27H33NO2 — CID 163666937

IUPAC2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate
SMILESCCCCCCCCC(C)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33NO2/c1-3-4-5-6-7-10-15-22(2)21-30-27(29)25(20-28)26(23-16-11-8-12-17-23)24-18-13-9-14-19-24/h8-9,11-14,16-19,22H,3-7,10,15,21H2,1-2H3
InChIKeyIZGXLFAKYLBAMP-UHFFFAOYSA-N
MW403.57 g/mol
LogP6.94
Rot. Bonds12

About 2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate

2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate (PubChem CID 163666937) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate.

Molecular Properties

Compound Name2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate
PubChem CID163666937
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate
SMILESCCCCCCCCC(C)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33NO2/c1-3-4-5-6-7-10-15-22(2)21-30-27(29)25(20-28)26(23-16-11-8-12-17-23)24-18-13-9-14-19-24/h8-9,11-14,16-19,22H,3-7,10,15,21H2,1-2H3
InChIKeyIZGXLFAKYLBAMP-UHFFFAOYSA-N
XLogP6.94
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate
CID 58021157
2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate
CID 91370106
2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate
CID 134497655
(2-cyano-2-ethylhexyl) 2-cyano-3,3-diphenylprop-2-enoate
CID 176898545
2-methyldecyl 2-benzyloctanoate
CID 138503923
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67109876
butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate
CID 18721051
5-methyldecyl benzoate
CID 100952637
[3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate
CID 102208374
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228

Frequently Asked Questions

What is the IUPAC name of 2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate?
The IUPAC name of 2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate (CID 163666937) is 2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate.
What is the SMILES notation for 2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate?
The canonical SMILES for 2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate is CCCCCCCCC(C)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate?
The InChIKey is IZGXLFAKYLBAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2/c1-3-4-5-6-7-10-15-22(2)21-30-27(29)25(20-28)26(23-16-11-8-12-17-23)24-18-13-9-14-19-24/h8-9,11-14,16-19,22H,3-7,10,15,21H2,1-2H3.
What are the key properties of 2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate?
2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate has a molecular weight of 403.57 g/mol, XLogP of 6.94, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate is sourced from PubChem (CID 163666937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).