2-[2-[(2Z)-4-methylpenta-2,4-dienyl]-3-oxocyclopentyl]acetic acid

C13H18O3 — CID 25190960

IUPAC2-[2-[(2Z)-4-methylpenta-2,4-dienyl]-3-oxocyclopentyl]acetic acid
SMILESC=C(C)/C=C\CC1C(=O)CCC1CC(=O)O
InChIInChI=1S/C13H18O3/c1-9(2)4-3-5-11-10(8-13(15)16)6-7-12(11)14/h3-4,10-11H,1,5-8H2,2H3,(H,15,16)/b4-3-
InChIKeyJABDCNRGSMMTEI-ARJAWSKDSA-N
MW222.28 g/mol
LogP2.58
Rot. Bonds5

About 2-[2-[(2Z)-4-methylpenta-2,4-dienyl]-3-oxocyclopentyl]acetic acid

2-[2-[(2Z)-4-methylpenta-2,4-dienyl]-3-oxocyclopentyl]acetic acid (PubChem CID 25190960) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-[2-[(2Z)-4-methylpenta-2,4-dienyl]-3-oxocyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2Z)-4-methylpenta-2,4-dienyl]-3-oxocyclopentyl]acetic acid
PubChem CID25190960
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-[2-[(2Z)-4-methylpenta-2,4-dienyl]-3-oxocyclopentyl]acetic acid
SMILESC=C(C)/C=C\CC1C(=O)CCC1CC(=O)O
InChIInChI=1S/C13H18O3/c1-9(2)4-3-5-11-10(8-13(15)16)6-7-12(11)14/h3-4,10-11H,1,5-8H2,2H3,(H,15,16)/b4-3-
InChIKeyJABDCNRGSMMTEI-ARJAWSKDSA-N
XLogP2.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-[(2Z)-4-methylpenta-2,4-dienyl]-3-oxocyclopentyl]acetic 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

2-[(1R,2S)-3-oxo-2-pent-2-enylcyclopentyl]acetic acid
CID 7067458
2-[(1R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
CID 25245751
2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride
CID 175288857
2-[(1S,2S)-2-[(Z)-5-acetyloxypent-2-enyl]-3-oxocyclopentyl]acetic acid
CID 71620241
2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid
CID 149288803
2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 174803900
2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 5365335
2-[3-oxo-2-(4-sulfooxypent-2-enyl)cyclopentyl]acetic acid
CID 90840088
2-[3-oxo-2-[(E)-4-sulfooxypent-2-enyl]cyclopentyl]acetic acid
CID 87909352
methyl 2-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 157434291
methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 91500588
4-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoic acid
CID 14311116

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2Z)-4-methylpenta-2,4-dienyl]-3-oxocyclopentyl]acetic acid?
The IUPAC name of 2-[2-[(2Z)-4-methylpenta-2,4-dienyl]-3-oxocyclopentyl]acetic acid (CID 25190960) is 2-[2-[(2Z)-4-methylpenta-2,4-dienyl]-3-oxocyclopentyl]acetic acid.
What is the SMILES notation for 2-[2-[(2Z)-4-methylpenta-2,4-dienyl]-3-oxocyclopentyl]acetic acid?
The canonical SMILES for 2-[2-[(2Z)-4-methylpenta-2,4-dienyl]-3-oxocyclopentyl]acetic acid is C=C(C)/C=C\CC1C(=O)CCC1CC(=O)O.
What is the InChIKey of 2-[2-[(2Z)-4-methylpenta-2,4-dienyl]-3-oxocyclopentyl]acetic acid?
The InChIKey is JABDCNRGSMMTEI-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(2)4-3-5-11-10(8-13(15)16)6-7-12(11)14/h3-4,10-11H,1,5-8H2,2H3,(H,15,16)/b4-3-.
What are the key properties of 2-[2-[(2Z)-4-methylpenta-2,4-dienyl]-3-oxocyclopentyl]acetic acid?
2-[2-[(2Z)-4-methylpenta-2,4-dienyl]-3-oxocyclopentyl]acetic acid has a molecular weight of 222.28 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2Z)-4-methylpenta-2,4-dienyl]-3-oxocyclopentyl]acetic acid is sourced from PubChem (CID 25190960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).