2-[(8E,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran

C43H76O — CID 139380972

About 2-[(8E,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran

2-[(8E,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran (PubChem CID 139380972) has the molecular formula C43H76O and a molecular weight of 609.08 g/mol. Its IUPAC name is 2-[(8E,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran.

Molecular Properties

• Compound Name: 2-[(8E,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran
• PubChem CID: 139380972
• Molecular Formula: C43H76O
• Molecular Weight: 609.08 g/mol
• Exact Mass: 608.59
• IUPAC Name: 2-[(8E,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCC/C=C/C/C=C\CCCCC)CC2CCCCC2O1
• InChI: InChI=1S/C43H76O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-43(40-41-36-32-33-37-42(41)44-43)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41-42H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18+
• InChIKey: CGJMTOKQZONSQP-QPOILRQUSA-N
• XLogP: 14.72
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 29
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.08
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(8E,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran?

The IUPAC name of 2-[(8E,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran (CID 139380972) is 2-[(8E,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran.

What is the SMILES notation for 2-[(8E,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran?

The canonical SMILES for 2-[(8E,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCC/C=C/C/C=C\CCCCC)CC2CCCCC2O1.

What is the InChIKey of 2-[(8E,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran?

The InChIKey is CGJMTOKQZONSQP-QPOILRQUSA-N. The full InChI is InChI=1S/C43H76O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-43(40-41-36-32-33-37-42(41)44-43)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41-42H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18+.

What are the key properties of 2-[(8E,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran?

2-[(8E,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran has a molecular weight of 609.08 g/mol, XLogP of 14.72, 29 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8E,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran is sourced from PubChem (CID 139380972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).