propan-2-yl (2E)-2-cyano-3,5-dimethylhexa-2,4-dienoate

C12H17NO2 — CID 5381951

IUPACpropan-2-yl (2E)-2-cyano-3,5-dimethylhexa-2,4-dienoate
SMILESCC(C)=C/C(C)=C(\C#N)C(=O)OC(C)C
InChIInChI=1S/C12H17NO2/c1-8(2)6-10(5)11(7-13)12(14)15-9(3)4/h6,9H,1-5H3/b11-10+
InChIKeyJACFAGXEIOQLCE-ZHACJKMWSA-N
MW207.27 g/mol
LogP2.74
Rot. Bonds3

About propan-2-yl (2E)-2-cyano-3,5-dimethylhexa-2,4-dienoate

propan-2-yl (2E)-2-cyano-3,5-dimethylhexa-2,4-dienoate (PubChem CID 5381951) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is propan-2-yl (2E)-2-cyano-3,5-dimethylhexa-2,4-dienoate.

Molecular Properties

Compound Namepropan-2-yl (2E)-2-cyano-3,5-dimethylhexa-2,4-dienoate
PubChem CID5381951
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namepropan-2-yl (2E)-2-cyano-3,5-dimethylhexa-2,4-dienoate
SMILESCC(C)=C/C(C)=C(\C#N)C(=O)OC(C)C
InChIInChI=1S/C12H17NO2/c1-8(2)6-10(5)11(7-13)12(14)15-9(3)4/h6,9H,1-5H3/b11-10+
InChIKeyJACFAGXEIOQLCE-ZHACJKMWSA-N
XLogP2.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-yl (2E)-2-cyano-3,5-dimethylhexa-2,4-dienoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E)-2-cyano-3,5-dimethylhexa-2,4-dienoate?
The IUPAC name of propan-2-yl (2E)-2-cyano-3,5-dimethylhexa-2,4-dienoate (CID 5381951) is propan-2-yl (2E)-2-cyano-3,5-dimethylhexa-2,4-dienoate.
What is the SMILES notation for propan-2-yl (2E)-2-cyano-3,5-dimethylhexa-2,4-dienoate?
The canonical SMILES for propan-2-yl (2E)-2-cyano-3,5-dimethylhexa-2,4-dienoate is CC(C)=C/C(C)=C(\C#N)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2E)-2-cyano-3,5-dimethylhexa-2,4-dienoate?
The InChIKey is JACFAGXEIOQLCE-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8(2)6-10(5)11(7-13)12(14)15-9(3)4/h6,9H,1-5H3/b11-10+.
What are the key properties of propan-2-yl (2E)-2-cyano-3,5-dimethylhexa-2,4-dienoate?
propan-2-yl (2E)-2-cyano-3,5-dimethylhexa-2,4-dienoate has a molecular weight of 207.27 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E)-2-cyano-3,5-dimethylhexa-2,4-dienoate is sourced from PubChem (CID 5381951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).