5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-dienoic acid

C13H12O2 — CID 86034884

IUPAC5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-dienoic acid
SMILESO=C(O)C=CC=Cc1ccc2c(c1)CC2
InChIInChI=1S/C13H12O2/c14-13(15)4-2-1-3-10-5-6-11-7-8-12(11)9-10/h1-6,9H,7-8H2,(H,14,15)
InChIKeyWRTADSMPQGCECL-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.44
Rot. Bonds3

About 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-dienoic acid

5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-dienoic acid (PubChem CID 86034884) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-dienoic acid
PubChem CID86034884
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-dienoic acid
SMILESO=C(O)C=CC=Cc1ccc2c(c1)CC2
InChIInChI=1S/C13H12O2/c14-13(15)4-2-1-3-10-5-6-11-7-8-12(11)9-10/h1-6,9H,7-8H2,(H,14,15)
InChIKeyWRTADSMPQGCECL-UHFFFAOYSA-N
XLogP2.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-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

3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid
CID 71362115
3-[(1Z,3Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)buta-1,3-dienyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 58696689
(2Z,4E)-5-[8-[(1E,3Z)-4-carboxybuta-1,3-dienyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-3-yl]-2-methylpenta-2,4-dienoic acid
CID 88960429
3-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 71332157
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid
CID 169460589
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoic acid
CID 91104661
5-(4-bromophenyl)penta-2,4-dienoic acid
CID 582037
5-phenylpenta-2,4-dienoic acid;hydrochloride
CID 173012318
7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 70302477
ethene;5-phenylpenta-2,4-dienoic acid
CID 161205053
(2E,4Z)-5-(3,5-dihydroxyphenyl)penta-2,4-dienoic acid
CID 170990383

Frequently Asked Questions

What is the IUPAC name of 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-dienoic acid?
The IUPAC name of 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-dienoic acid (CID 86034884) is 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-dienoic acid.
What is the SMILES notation for 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-dienoic acid?
The canonical SMILES for 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-dienoic acid is O=C(O)C=CC=Cc1ccc2c(c1)CC2.
What is the InChIKey of 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-dienoic acid?
The InChIKey is WRTADSMPQGCECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2/c14-13(15)4-2-1-3-10-5-6-11-7-8-12(11)9-10/h1-6,9H,7-8H2,(H,14,15).
What are the key properties of 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-dienoic acid?
5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-dienoic acid has a molecular weight of 200.24 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-dienoic acid is sourced from PubChem (CID 86034884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).