7-[3-chloro-5-(3-hydroxy-5-methylnon-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid

C22H33ClO4 — CID 56625369

About 7-[3-chloro-5-(3-hydroxy-5-methylnon-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid

7-[3-chloro-5-(3-hydroxy-5-methylnon-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid (PubChem CID 56625369) has the molecular formula C22H33ClO4 and a molecular weight of 396.96 g/mol. Its IUPAC name is 7-[3-chloro-5-(3-hydroxy-5-methylnon-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid.

Molecular Properties

• Compound Name: 7-[3-chloro-5-(3-hydroxy-5-methylnon-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid
• PubChem CID: 56625369
• Molecular Formula: C22H33ClO4
• Molecular Weight: 396.96 g/mol
• Exact Mass: 396.21
• IUPAC Name: 7-[3-chloro-5-(3-hydroxy-5-methylnon-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid
• SMILES: CCCCC(C)CC(O)C=CC1C=C(Cl)C(=O)C1=CCCCCCC(=O)O
• InChI: InChI=1S/C22H33ClO4/c1-3-4-9-16(2)14-18(24)13-12-17-15-20(23)22(27)19(17)10-7-5-6-8-11-21(25)26/h10,12-13,15-18,24H,3-9,11,14H2,1-2H3,(H,25,26)
• InChIKey: SNJBNGCJLMWNLZ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.96
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 7-[3-chloro-5-(3-hydroxy-5-methylnon-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid?

The IUPAC name of 7-[3-chloro-5-(3-hydroxy-5-methylnon-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid (CID 56625369) is 7-[3-chloro-5-(3-hydroxy-5-methylnon-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid.

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

The canonical SMILES for 7-[3-chloro-5-(3-hydroxy-5-methylnon-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid is CCCCC(C)CC(O)C=CC1C=C(Cl)C(=O)C1=CCCCCCC(=O)O.

What is the InChIKey of 7-[3-chloro-5-(3-hydroxy-5-methylnon-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid?

The InChIKey is SNJBNGCJLMWNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClO4/c1-3-4-9-16(2)14-18(24)13-12-17-15-20(23)22(27)19(17)10-7-5-6-8-11-21(25)26/h10,12-13,15-18,24H,3-9,11,14H2,1-2H3,(H,25,26).

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

7-[3-chloro-5-(3-hydroxy-5-methylnon-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid has a molecular weight of 396.96 g/mol, XLogP of 5.40, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-chloro-5-(3-hydroxy-5-methylnon-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid is sourced from PubChem (CID 56625369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).