5-[(3aS,6aR)-4-[(E)-4-methylnon-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

C23H34O2 — CID 146208488

About 5-[(3aS,6aR)-4-[(E)-4-methylnon-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

5-[(3aS,6aR)-4-[(E)-4-methylnon-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (PubChem CID 146208488) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is 5-[(3aS,6aR)-4-[(E)-4-methylnon-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(3aS,6aR)-4-[(E)-4-methylnon-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
• PubChem CID: 146208488
• Molecular Formula: C23H34O2
• Molecular Weight: 342.52 g/mol
• Exact Mass: 342.26
• IUPAC Name: 5-[(3aS,6aR)-4-[(E)-4-methylnon-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
• SMILES: CCC#CCC(C)C/C=C/C1CC[C@@H]2CC(=CCCCC(=O)O)C[C@H]12
• InChI: InChI=1S/C23H34O2/c1-3-4-5-9-18(2)10-8-12-20-14-15-21-16-19(17-22(20)21)11-6-7-13-23(24)25/h8,11-12,18,20-22H,3,6-7,9-10,13-17H2,1-2H3,(H,24,25)/b12-8+,19-11?/t18?,20?,21-,22-/m1/s1
• InChIKey: YZVZLSOJCPWNSD-BQZCHJGISA-N
• XLogP: 5.99
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	342.52
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aR)-4-[(E)-4-methylnon-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?

The IUPAC name of 5-[(3aS,6aR)-4-[(E)-4-methylnon-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (CID 146208488) is 5-[(3aS,6aR)-4-[(E)-4-methylnon-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.

What is the SMILES notation for 5-[(3aS,6aR)-4-[(E)-4-methylnon-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?

The canonical SMILES for 5-[(3aS,6aR)-4-[(E)-4-methylnon-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is CCC#CCC(C)C/C=C/C1CC[C@@H]2CC(=CCCCC(=O)O)C[C@H]12.

What is the InChIKey of 5-[(3aS,6aR)-4-[(E)-4-methylnon-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?

The InChIKey is YZVZLSOJCPWNSD-BQZCHJGISA-N. The full InChI is InChI=1S/C23H34O2/c1-3-4-5-9-18(2)10-8-12-20-14-15-21-16-19(17-22(20)21)11-6-7-13-23(24)25/h8,11-12,18,20-22H,3,6-7,9-10,13-17H2,1-2H3,(H,24,25)/b12-8+,19-11?/t18?,20?,21-,22-/m1/s1.

What are the key properties of 5-[(3aS,6aR)-4-[(E)-4-methylnon-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?

5-[(3aS,6aR)-4-[(E)-4-methylnon-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid has a molecular weight of 342.52 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,6aR)-4-[(E)-4-methylnon-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is sourced from PubChem (CID 146208488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).