methyl (5E)-5-[(3aS,6aR)-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

C23H34O2 — CID 170381567

About methyl (5E)-5-[(3aS,6aR)-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

methyl (5E)-5-[(3aS,6aR)-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (PubChem CID 170381567) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is methyl (5E)-5-[(3aS,6aR)-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.

Molecular Properties

• Compound Name: methyl (5E)-5-[(3aS,6aR)-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
• PubChem CID: 170381567
• Molecular Formula: C23H34O2
• Molecular Weight: 342.52 g/mol
• Exact Mass: 342.26
• IUPAC Name: methyl (5E)-5-[(3aS,6aR)-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
• SMILES: CC#CCC(C)C/C=C/C1CC[C@@H]2C/C(=C\CCCC(=O)OC)C[C@H]12
• InChI: InChI=1S/C23H34O2/c1-4-5-9-18(2)10-8-12-20-14-15-21-16-19(17-22(20)21)11-6-7-13-23(24)25-3/h8,11-12,18,20-22H,6-7,9-10,13-17H2,1-3H3/b12-8+,19-11+/t18?,20?,21-,22-/m1/s1
• InChIKey: OBAPCQDAMFZLKY-JWRFPCCNSA-N
• XLogP: 5.69
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	342.52
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (5E)-5-[(3aS,6aR)-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (CID 170381567) is methyl (5E)-5-[(3aS,6aR)-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.

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

The canonical SMILES for methyl (5E)-5-[(3aS,6aR)-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is CC#CCC(C)C/C=C/C1CC[C@@H]2C/C(=C\CCCC(=O)OC)C[C@H]12.

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

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

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

methyl (5E)-5-[(3aS,6aR)-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate has a molecular weight of 342.52 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5E)-5-[(3aS,6aR)-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is sourced from PubChem (CID 170381567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).