2-butyl-6-[4-(4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C29H44O — CID 139866150

About 2-butyl-6-[4-(4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-butyl-6-[4-(4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139866150) has the molecular formula C29H44O and a molecular weight of 408.67 g/mol. Its IUPAC name is 2-butyl-6-[4-(4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-butyl-6-[4-(4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139866150
• Molecular Formula: C29H44O
• Molecular Weight: 408.67 g/mol
• Exact Mass: 408.34
• IUPAC Name: 2-butyl-6-[4-(4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCOc1ccc(C2CCC(C3CCC4CC(CCCC)CCC4C3)CC2)cc1
• InChI: InChI=1S/C29H44O/c1-3-5-6-22-7-8-28-21-27(14-13-26(28)20-22)25-11-9-23(10-12-25)24-15-17-29(18-16-24)30-19-4-2/h4,15-18,22-23,25-28H,2-3,5-14,19-21H2,1H3
• InChIKey: AIIFTILESUWXLW-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.67
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[4-(4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-butyl-6-[4-(4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139866150) is 2-butyl-6-[4-(4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-butyl-6-[4-(4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-butyl-6-[4-(4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCOc1ccc(C2CCC(C3CCC4CC(CCCC)CCC4C3)CC2)cc1.

What is the InChIKey of 2-butyl-6-[4-(4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is AIIFTILESUWXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O/c1-3-5-6-22-7-8-28-21-27(14-13-26(28)20-22)25-11-9-23(10-12-25)24-15-17-29(18-16-24)30-19-4-2/h4,15-18,22-23,25-28H,2-3,5-14,19-21H2,1H3.

What are the key properties of 2-butyl-6-[4-(4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-butyl-6-[4-(4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 408.67 g/mol, XLogP of 8.55, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-6-[4-(4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139866150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).