(E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

C24H40O3 — CID 166640030

About (E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

(E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (PubChem CID 166640030) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is (E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
• PubChem CID: 166640030
• Molecular Formula: C24H40O3
• Molecular Weight: 376.58 g/mol
• Exact Mass: 376.30
• IUPAC Name: (E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
• SMILES: CCCCC[C@@H](O)C=C[C@H]1C[C@H]2C[C@@H]([C@@H]1C/C=C/CCCC(=O)O)C2(C)C
• InChI: InChI=1S/C24H40O3/c1-4-5-8-11-20(25)15-14-18-16-19-17-22(24(19,2)3)21(18)12-9-6-7-10-13-23(26)27/h6,9,14-15,18-22,25H,4-5,7-8,10-13,16-17H2,1-3H3,(H,26,27)/b9-6+,15-14?/t18-,19-,20+,21+,22-/m0/s1
• InChIKey: OHJIHGVLRDHSDV-HUDMCXTCSA-N
• XLogP: 5.98
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.58
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 (E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?

The IUPAC name of (E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (CID 166640030) is (E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

What is the SMILES notation for (E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?

The canonical SMILES for (E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is CCCCC[C@@H](O)C=C[C@H]1C[C@H]2C[C@@H]([C@@H]1C/C=C/CCCC(=O)O)C2(C)C.

What is the InChIKey of (E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?

The InChIKey is OHJIHGVLRDHSDV-HUDMCXTCSA-N. The full InChI is InChI=1S/C24H40O3/c1-4-5-8-11-20(25)15-14-18-16-19-17-22(24(19,2)3)21(18)12-9-6-7-10-13-23(26)27/h6,9,14-15,18-22,25H,4-5,7-8,10-13,16-17H2,1-3H3,(H,26,27)/b9-6+,15-14?/t18-,19-,20+,21+,22-/m0/s1.

What are the key properties of (E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?

(E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid has a molecular weight of 376.58 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 166640030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).