(7Z)-7-[3-chloro-5-(3,7-dimethyloct-6-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid

C22H33ClO3 — CID 70402289

About (7Z)-7-[3-chloro-5-(3,7-dimethyloct-6-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid

(7Z)-7-[3-chloro-5-(3,7-dimethyloct-6-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid (PubChem CID 70402289) has the molecular formula C22H33ClO3 and a molecular weight of 380.96 g/mol. Its IUPAC name is (7Z)-7-[3-chloro-5-(3,7-dimethyloct-6-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid.

Molecular Properties

• Compound Name: (7Z)-7-[3-chloro-5-(3,7-dimethyloct-6-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid
• PubChem CID: 70402289
• Molecular Formula: C22H33ClO3
• Molecular Weight: 380.96 g/mol
• Exact Mass: 380.21
• IUPAC Name: (7Z)-7-[3-chloro-5-(3,7-dimethyloct-6-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid
• SMILES: CC(C)=CCCC(C)CCC1C=C(Cl)C(=O)/C1=C\CCCCCC(=O)O
• InChI: InChI=1S/C22H33ClO3/c1-16(2)9-8-10-17(3)13-14-18-15-20(23)22(26)19(18)11-6-4-5-7-12-21(24)25/h9,11,15,17-18H,4-8,10,12-14H2,1-3H3,(H,24,25)/b19-11-
• InChIKey: WINQXIYVJWWLPW-ODLFYWEKSA-N
• XLogP: 6.43
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.96
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7Z)-7-[3-chloro-5-(3,7-dimethyloct-6-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid?

The IUPAC name of (7Z)-7-[3-chloro-5-(3,7-dimethyloct-6-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid (CID 70402289) is (7Z)-7-[3-chloro-5-(3,7-dimethyloct-6-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid.

What is the SMILES notation for (7Z)-7-[3-chloro-5-(3,7-dimethyloct-6-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid?

The canonical SMILES for (7Z)-7-[3-chloro-5-(3,7-dimethyloct-6-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid is CC(C)=CCCC(C)CCC1C=C(Cl)C(=O)/C1=C\CCCCCC(=O)O.

What is the InChIKey of (7Z)-7-[3-chloro-5-(3,7-dimethyloct-6-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid?

The InChIKey is WINQXIYVJWWLPW-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H33ClO3/c1-16(2)9-8-10-17(3)13-14-18-15-20(23)22(26)19(18)11-6-4-5-7-12-21(24)25/h9,11,15,17-18H,4-8,10,12-14H2,1-3H3,(H,24,25)/b19-11-.

What are the key properties of (7Z)-7-[3-chloro-5-(3,7-dimethyloct-6-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid?

(7Z)-7-[3-chloro-5-(3,7-dimethyloct-6-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid has a molecular weight of 380.96 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z)-7-[3-chloro-5-(3,7-dimethyloct-6-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid is sourced from PubChem (CID 70402289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).