2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate

C14H15NO2 — CID 175176691

IUPAC2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate
SMILESCC(C)COC(=O)/C=C/c1ccccc1C#N
InChIInChI=1S/C14H15NO2/c1-11(2)10-17-14(16)8-7-12-5-3-4-6-13(12)9-15/h3-8,11H,10H2,1-2H3/b8-7+
InChIKeyJUVYGRHHMJTXOV-BQYQJAHWSA-N
MW229.28 g/mol
LogP2.77
Rot. Bonds4

About 2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate

2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate (PubChem CID 175176691) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate
PubChem CID175176691
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate
SMILESCC(C)COC(=O)/C=C/c1ccccc1C#N
InChIInChI=1S/C14H15NO2/c1-11(2)10-17-14(16)8-7-12-5-3-4-6-13(12)9-15/h3-8,11H,10H2,1-2H3/b8-7+
InChIKeyJUVYGRHHMJTXOV-BQYQJAHWSA-N
XLogP2.77
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methylpropyl (E)-3-(2-cyanophenyl)prop-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-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 8559782
2-(4-methylpent-1-enyl)benzonitrile
CID 174854494
2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 135207774
ethyl 3-(2-cyano-4-phenylphenyl)prop-2-enoate
CID 67461970
ethyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 57408075
ethyl 4-(2-cyanophenyl)but-3-enoate
CID 170795854
methyl (E)-3-[4-[4-[(Z)-2-(2-cyanophenyl)ethenyl]phenyl]phenyl]prop-2-enoate
CID 163576965
(2-cyanophenyl)methyl (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 8887629
2-methylpropyl (E)-3-(2-amino-6-methyl-3-pyridinyl)prop-2-enoate
CID 134242649
2-methylpropyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 14442515
2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate
CID 144870722
2-methylpropyl (E)-3-(3-hydroxy-2,4-dimethoxyphenyl)prop-2-enoate
CID 23124921

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate?
The IUPAC name of 2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate (CID 175176691) is 2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate.
What is the SMILES notation for 2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate?
The canonical SMILES for 2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate is CC(C)COC(=O)/C=C/c1ccccc1C#N.
What is the InChIKey of 2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate?
The InChIKey is JUVYGRHHMJTXOV-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H15NO2/c1-11(2)10-17-14(16)8-7-12-5-3-4-6-13(12)9-15/h3-8,11H,10H2,1-2H3/b8-7+.
What are the key properties of 2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate?
2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate has a molecular weight of 229.28 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate is sourced from PubChem (CID 175176691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).