(Z,7E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-ylidene)-6-methyl-2-(4-methylpent-3-enyl)hept-2-enoic acid

C20H28O4 — CID 154814099

IUPAC(Z,7E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-ylidene)-6-methyl-2-(4-methylpent-3-enyl)hept-2-enoic acid
SMILESCC(C)=CCC/C(=C/CCC(C)/C=C1/C(=O)C(C)=CC1O)C(=O)O
InChIInChI=1S/C20H28O4/c1-13(2)7-5-9-16(20(23)24)10-6-8-14(3)11-17-18(21)12-15(4)19(17)22/h7,10-12,14,18,21H,5-6,8-9H2,1-4H3,(H,23,24)/b16-10-,17-11+
InChIKeyQQQHFUHGZMFSOB-VRNBXGKJSA-N
MW332.44 g/mol
LogP3.98
Rot. Bonds8

About (Z,7E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-ylidene)-6-methyl-2-(4-methylpent-3-enyl)hept-2-enoic acid

(Z,7E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-ylidene)-6-methyl-2-(4-methylpent-3-enyl)hept-2-enoic acid (PubChem CID 154814099) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (Z,7E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-ylidene)-6-methyl-2-(4-methylpent-3-enyl)hept-2-enoic acid.

Molecular Properties

Compound Name(Z,7E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-ylidene)-6-methyl-2-(4-methylpent-3-enyl)hept-2-enoic acid
PubChem CID154814099
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(Z,7E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-ylidene)-6-methyl-2-(4-methylpent-3-enyl)hept-2-enoic acid
SMILESCC(C)=CCC/C(=C/CCC(C)/C=C1/C(=O)C(C)=CC1O)C(=O)O
InChIInChI=1S/C20H28O4/c1-13(2)7-5-9-16(20(23)24)10-6-8-14(3)11-17-18(21)12-15(4)19(17)22/h7,10-12,14,18,21H,5-6,8-9H2,1-4H3,(H,23,24)/b16-10-,17-11+
InChIKeyQQQHFUHGZMFSOB-VRNBXGKJSA-N
XLogP3.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z,7E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-ylidene)-6-methyl-2-(4-methylpent-3-enyl)hept-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z,7E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-ylidene)-6-methyl-2-(4-methylpent-3-enyl)hept-2-enoic acid?
The IUPAC name of (Z,7E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-ylidene)-6-methyl-2-(4-methylpent-3-enyl)hept-2-enoic acid (CID 154814099) is (Z,7E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-ylidene)-6-methyl-2-(4-methylpent-3-enyl)hept-2-enoic acid.
What is the SMILES notation for (Z,7E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-ylidene)-6-methyl-2-(4-methylpent-3-enyl)hept-2-enoic acid?
The canonical SMILES for (Z,7E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-ylidene)-6-methyl-2-(4-methylpent-3-enyl)hept-2-enoic acid is CC(C)=CCC/C(=C/CCC(C)/C=C1/C(=O)C(C)=CC1O)C(=O)O.
What is the InChIKey of (Z,7E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-ylidene)-6-methyl-2-(4-methylpent-3-enyl)hept-2-enoic acid?
The InChIKey is QQQHFUHGZMFSOB-VRNBXGKJSA-N. The full InChI is InChI=1S/C20H28O4/c1-13(2)7-5-9-16(20(23)24)10-6-8-14(3)11-17-18(21)12-15(4)19(17)22/h7,10-12,14,18,21H,5-6,8-9H2,1-4H3,(H,23,24)/b16-10-,17-11+.
What are the key properties of (Z,7E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-ylidene)-6-methyl-2-(4-methylpent-3-enyl)hept-2-enoic acid?
(Z,7E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-ylidene)-6-methyl-2-(4-methylpent-3-enyl)hept-2-enoic acid has a molecular weight of 332.44 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,7E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-ylidene)-6-methyl-2-(4-methylpent-3-enyl)hept-2-enoic acid is sourced from PubChem (CID 154814099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).