7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

C22H33FO4 — CID 54357513

About 7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 54357513) has the molecular formula C22H33FO4 and a molecular weight of 380.50 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
• PubChem CID: 54357513
• Molecular Formula: C22H33FO4
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.24
• IUPAC Name: 7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
• SMILES: C=C(F)C(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)O)CCCC
• InChI: InChI=1S/C22H33FO4/c1-3-4-15-22(27,17(2)23)16-9-10-18-13-14-20(24)19(18)11-7-5-6-8-12-21(25)26/h5,7,9-10,18-19,27H,2-4,6,8,11-16H2,1H3,(H,25,26)/t18-,19+,22?/m0/s1
• InChIKey: UKDFIIRUOOWNST-ZKTCVHQMSA-N
• XLogP: 5.13
• 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	380.50
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?

The IUPAC name of 7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 54357513) is 7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

What is the SMILES notation for 7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?

The canonical SMILES for 7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is C=C(F)C(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)O)CCCC.

What is the InChIKey of 7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?

The InChIKey is UKDFIIRUOOWNST-ZKTCVHQMSA-N. The full InChI is InChI=1S/C22H33FO4/c1-3-4-15-22(27,17(2)23)16-9-10-18-13-14-20(24)19(18)11-7-5-6-8-12-21(25)26/h5,7,9-10,18-19,27H,2-4,6,8,11-16H2,1H3,(H,25,26)/t18-,19+,22?/m0/s1.

What are the key properties of 7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?

7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 380.50 g/mol, XLogP of 5.13, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 54357513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).