2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene

C32H50 — CID 139865202

About 2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene

2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865202) has the molecular formula C32H50 and a molecular weight of 434.75 g/mol. Its IUPAC name is 2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139865202
• Molecular Formula: C32H50
• Molecular Weight: 434.75 g/mol
• Exact Mass: 434.39
• IUPAC Name: 2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene
• SMILES: C/C=C/CCc1ccc2c(c1)CCC(C1CCC3CC(CCCCCCC)CCC3C1)C2
• InChI: InChI=1S/C32H50/c1-3-5-7-8-10-12-26-14-16-30-24-32(20-18-28(30)22-26)31-19-17-27-21-25(11-9-6-4-2)13-15-29(27)23-31/h4,6,13,15,21,26,28,30-32H,3,5,7-12,14,16-20,22-24H2,1-2H3/b6-4+
• InChIKey: HAFFYNRSJDSWFT-GQCTYLIASA-N
• XLogP: 9.49
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.75
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene (CID 139865202) is 2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene is C/C=C/CCc1ccc2c(c1)CCC(C1CCC3CC(CCCCCCC)CCC3C1)C2.

What is the InChIKey of 2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene?

The InChIKey is HAFFYNRSJDSWFT-GQCTYLIASA-N. The full InChI is InChI=1S/C32H50/c1-3-5-7-8-10-12-26-14-16-30-24-32(20-18-28(30)22-26)31-19-17-27-21-25(11-9-6-4-2)13-15-29(27)23-31/h4,6,13,15,21,26,28,30-32H,3,5,7-12,14,16-20,22-24H2,1-2H3/b6-4+.

What are the key properties of 2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene?

2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 434.75 g/mol, XLogP of 9.49, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139865202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).