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

C31H48O — CID 139837065

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

2-[2-(4-butylcyclohexyl)ethyl]-6-(4-prop-2-enoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139837065) has the molecular formula C31H48O and a molecular weight of 436.72 g/mol. Its IUPAC name is 2-[2-(4-butylcyclohexyl)ethyl]-6-(4-prop-2-enoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[2-(4-butylcyclohexyl)ethyl]-6-(4-prop-2-enoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139837065
• Molecular Formula: C31H48O
• Molecular Weight: 436.72 g/mol
• Exact Mass: 436.37
• IUPAC Name: 2-[2-(4-butylcyclohexyl)ethyl]-6-(4-prop-2-enoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCOc1ccc(C2CCC3CC(CCC4CCC(CCCC)CC4)CCC3C2)cc1
• InChI: InChI=1S/C31H48O/c1-3-5-6-24-7-9-25(10-8-24)11-12-26-13-14-30-23-29(16-15-28(30)22-26)27-17-19-31(20-18-27)32-21-4-2/h4,17-20,24-26,28-30H,2-3,5-16,21-23H2,1H3
• InChIKey: PHWRWDKMMSIEAJ-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.72
LogP ≤ 5	9.33
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-[2-(4-butylcyclohexyl)ethyl]-6-(4-prop-2-enoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[2-(4-butylcyclohexyl)ethyl]-6-(4-prop-2-enoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139837065) is 2-[2-(4-butylcyclohexyl)ethyl]-6-(4-prop-2-enoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[2-(4-butylcyclohexyl)ethyl]-6-(4-prop-2-enoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCOc1ccc(C2CCC3CC(CCC4CCC(CCCC)CC4)CCC3C2)cc1.

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

The InChIKey is PHWRWDKMMSIEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O/c1-3-5-6-24-7-9-25(10-8-24)11-12-26-13-14-30-23-29(16-15-28(30)22-26)27-17-19-31(20-18-27)32-21-4-2/h4,17-20,24-26,28-30H,2-3,5-16,21-23H2,1H3.

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

2-[2-(4-butylcyclohexyl)ethyl]-6-(4-prop-2-enoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 436.72 g/mol, XLogP of 9.33, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-butylcyclohexyl)ethyl]-6-(4-prop-2-enoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139837065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).