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

Related Compounds

pentan-2-yl 2-cyano-5-methyl-3-(2-methylprop-1-enyl)hexa-2,4-dienoate
CID 143290658
sodium;hydride;propan-2-yl 2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 173140282
propan-2-yl (E)-2-cyano-5-methylhex-2-enoate
CID 6052553
propan-2-yl (E)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate
CID 840757
propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate
CID 95004841
(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid
CID 139788321
propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate
CID 9447251
[1,6-diacetyloxy-5-(2-cyano-3-methylbut-2-enoyl)oxy-3,4-dihydroxyhexan-2-yl] 2-cyano-3-methylbut-2-enoate
CID 163177710
[(2R,3S,4S,5R)-1,6-diacetyloxy-5-(2-cyano-3-methylbut-2-enoyl)oxy-3,4-dihydroxyhexan-2-yl] 2-cyano-3-methylbut-2-enoate
CID 163177711
2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate
CID 139581489
methyl 4-amino-2-cyano-3-methylpent-2-enoate
CID 173446909
propan-2-yl 4-cyano-2-methylidenebut-3-enoate
CID 54085117

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).