2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid

C9H9NO3 — CID 175468977

IUPAC2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid
SMILESC=CC(=O)C(C)C=C(C#N)C(=O)O
InChIInChI=1S/C9H9NO3/c1-3-8(11)6(2)4-7(5-10)9(12)13/h3-4,6H,1H2,2H3,(H,12,13)
InChIKeyMHWFZZZVWNQPAA-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.91
Rot. Bonds4

About 2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid

2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid (PubChem CID 175468977) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid.

Molecular Properties

Compound Name2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid
PubChem CID175468977
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid
SMILESC=CC(=O)C(C)C=C(C#N)C(=O)O
InChIInChI=1S/C9H9NO3/c1-3-8(11)6(2)4-7(5-10)9(12)13/h3-4,6H,1H2,2H3,(H,12,13)
InChIKeyMHWFZZZVWNQPAA-UHFFFAOYSA-N
XLogP0.91
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.91
H-Bond Donors ≤ 51
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'}

Analyze 2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid 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

(Z)-2-cyano-4-phenylpent-2-enoic acid
CID 107293057
bis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol
CID 173386989
2,3-dicyanoprop-2-enoic acid;prop-2-enoic acid
CID 175098761
(E)-4-chloro-2-cyanohex-2-enoic acid
CID 87486472
2-methyl-3-oxopent-4-enal
CID 123435726
(E)-2-cyano-3-hydroxyprop-2-enoic acid
CID 59895711
2-cyano-6-methylhept-2-enoic acid
CID 57060321
(2E,4E)-2-cyano-4-ethenylhepta-2,4,6-trienoic acid
CID 144992208
5-cyano-3-methyl-2-methylidenehex-4-enoic acid
CID 57182146
(2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one
CID 158678259
2-cyanopent-2-enoic acid
CID 53421663
2-cyano-5-propan-2-ylperoxypent-2-enoic acid
CID 150525876

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid?
The IUPAC name of 2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid (CID 175468977) is 2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid.
What is the SMILES notation for 2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid?
The canonical SMILES for 2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid is C=CC(=O)C(C)C=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid?
The InChIKey is MHWFZZZVWNQPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-3-8(11)6(2)4-7(5-10)9(12)13/h3-4,6H,1H2,2H3,(H,12,13).
What are the key properties of 2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid?
2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid has a molecular weight of 179.17 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-methyl-5-oxohepta-2,6-dienoic acid is sourced from PubChem (CID 175468977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).