5-(3H-pyridin-2-ylidenemethyl)hepta-3,5-dienoic acid

C13H15NO2 — CID 123705932

IUPAC5-(3H-pyridin-2-ylidenemethyl)hepta-3,5-dienoic acid
SMILESCC=C(C=CCC(=O)O)C=C1CC=CC=N1
InChIInChI=1S/C13H15NO2/c1-2-11(6-5-8-13(15)16)10-12-7-3-4-9-14-12/h2-6,9-10H,7-8H2,1H3,(H,15,16)
InChIKeyBEJFCHFDLWGZQE-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.88
Rot. Bonds4

About 5-(3H-pyridin-2-ylidenemethyl)hepta-3,5-dienoic acid

5-(3H-pyridin-2-ylidenemethyl)hepta-3,5-dienoic acid (PubChem CID 123705932) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 5-(3H-pyridin-2-ylidenemethyl)hepta-3,5-dienoic acid.

Molecular Properties

Compound Name5-(3H-pyridin-2-ylidenemethyl)hepta-3,5-dienoic acid
PubChem CID123705932
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name5-(3H-pyridin-2-ylidenemethyl)hepta-3,5-dienoic acid
SMILESCC=C(C=CCC(=O)O)C=C1CC=CC=N1
InChIInChI=1S/C13H15NO2/c1-2-11(6-5-8-13(15)16)10-12-7-3-4-9-14-12/h2-6,9-10H,7-8H2,1H3,(H,15,16)
InChIKeyBEJFCHFDLWGZQE-UHFFFAOYSA-N
XLogP2.88
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(3H-pyridin-2-ylidenemethyl)hepta-3,5-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

(2S)-2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]propanoic acid
CID 60138447
2-(4H-azepin-2-yl)acetic acid
CID 67702273
3,7-Dihydroquinoline-3-carboxylic acid
CID 90007711
(2S)-2-(3,7-dimethylocta-2,4,6-trienylideneamino)propanoic acid
CID 90740411
(Z)-2-methyl-4-(propylideneamino)pent-3-enoic acid
CID 118281600
2-[(4E)-4-(3-methyl-5,6-dihydro-1,4-diazepin-2-ylidene)cyclohexa-1,5-dien-1-yl]acetic acid
CID 123302492
6-Ethylidene-5-(2-methylpropylidene)pyridine-2-carboxylic acid
CID 123553644
2-(3-methyl-3H-pyridin-2-ylidene)but-3-enoic acid
CID 123566270
(Z)-4-(prop-2-enylideneamino)pent-3-enoic acid
CID 138718099
(3Z)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminopropanoic acid
CID 142483421
7-methyl-8H-cyclohepta[b]pyridine-2-carboxylic acid
CID 142823695
(5Z,6E)-6-butylidene-5-prop-2-enylidenepyridine-2-carboxylic acid
CID 142823777

Frequently Asked Questions

What is the IUPAC name of 5-(3H-pyridin-2-ylidenemethyl)hepta-3,5-dienoic acid?
The IUPAC name of 5-(3H-pyridin-2-ylidenemethyl)hepta-3,5-dienoic acid (CID 123705932) is 5-(3H-pyridin-2-ylidenemethyl)hepta-3,5-dienoic acid.
What is the SMILES notation for 5-(3H-pyridin-2-ylidenemethyl)hepta-3,5-dienoic acid?
The canonical SMILES for 5-(3H-pyridin-2-ylidenemethyl)hepta-3,5-dienoic acid is CC=C(C=CCC(=O)O)C=C1CC=CC=N1.
What is the InChIKey of 5-(3H-pyridin-2-ylidenemethyl)hepta-3,5-dienoic acid?
The InChIKey is BEJFCHFDLWGZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-11(6-5-8-13(15)16)10-12-7-3-4-9-14-12/h2-6,9-10H,7-8H2,1H3,(H,15,16).
What are the key properties of 5-(3H-pyridin-2-ylidenemethyl)hepta-3,5-dienoic acid?
5-(3H-pyridin-2-ylidenemethyl)hepta-3,5-dienoic acid has a molecular weight of 217.27 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3H-pyridin-2-ylidenemethyl)hepta-3,5-dienoic acid is sourced from PubChem (CID 123705932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).