7-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid

C24H42O4 — CID 57173168

About 7-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid

7-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid (PubChem CID 57173168) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 7-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
• PubChem CID: 57173168
• Molecular Formula: C24H42O4
• Molecular Weight: 394.60 g/mol
• Exact Mass: 394.31
• IUPAC Name: 7-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
• SMILES: CCCCC[C@H](O)C=C[C@@H]1C(CCCCCCC(=O)O)=C(C(C)CC)C[C@H]1O
• InChI: InChI=1S/C24H42O4/c1-4-6-9-12-19(25)15-16-21-20(13-10-7-8-11-14-24(27)28)22(17-23(21)26)18(3)5-2/h15-16,18-19,21,23,25-26H,4-14,17H2,1-3H3,(H,27,28)/t18?,19-,21+,23+/m0/s1
• InChIKey: CMABLIABMJQNCT-CJDLJOMHSA-N
• XLogP: 5.63
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.60
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
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-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid?

The IUPAC name of 7-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid (CID 57173168) is 7-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid.

What is the SMILES notation for 7-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid?

The canonical SMILES for 7-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid is CCCCC[C@H](O)C=C[C@@H]1C(CCCCCCC(=O)O)=C(C(C)CC)C[C@H]1O.

What is the InChIKey of 7-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid?

The InChIKey is CMABLIABMJQNCT-CJDLJOMHSA-N. The full InChI is InChI=1S/C24H42O4/c1-4-6-9-12-19(25)15-16-21-20(13-10-7-8-11-14-24(27)28)22(17-23(21)26)18(3)5-2/h15-16,18-19,21,23,25-26H,4-14,17H2,1-3H3,(H,27,28)/t18?,19-,21+,23+/m0/s1.

What are the key properties of 7-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid?

7-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid has a molecular weight of 394.60 g/mol, XLogP of 5.63, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid is sourced from PubChem (CID 57173168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).