2-(4-ethoxycyclohexyl)-6-[4-[(E)-pent-3-enyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C29H44O — CID 139868631

About 2-(4-ethoxycyclohexyl)-6-[4-[(E)-pent-3-enyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(4-ethoxycyclohexyl)-6-[4-[(E)-pent-3-enyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868631) has the molecular formula C29H44O and a molecular weight of 408.67 g/mol. Its IUPAC name is 2-(4-ethoxycyclohexyl)-6-[4-[(E)-pent-3-enyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-(4-ethoxycyclohexyl)-6-[4-[(E)-pent-3-enyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139868631
• Molecular Formula: C29H44O
• Molecular Weight: 408.67 g/mol
• Exact Mass: 408.34
• IUPAC Name: 2-(4-ethoxycyclohexyl)-6-[4-[(E)-pent-3-enyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/CCc1ccc(C2CCC3CC(C4CCC(OCC)CC4)CCC3C2)cc1
• InChI: InChI=1S/C29H44O/c1-3-5-6-7-22-8-10-23(11-9-22)25-12-14-28-21-26(13-15-27(28)20-25)24-16-18-29(19-17-24)30-4-2/h3,5,8-11,24-29H,4,6-7,12-21H2,1-2H3/b5-3+
• InChIKey: GNBMAULFXSEVJJ-HWKANZROSA-N
• XLogP: 8.09
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.67
LogP ≤ 5	8.09
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-(4-ethoxycyclohexyl)-6-[4-[(E)-pent-3-enyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-(4-ethoxycyclohexyl)-6-[4-[(E)-pent-3-enyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868631) is 2-(4-ethoxycyclohexyl)-6-[4-[(E)-pent-3-enyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-(4-ethoxycyclohexyl)-6-[4-[(E)-pent-3-enyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-(4-ethoxycyclohexyl)-6-[4-[(E)-pent-3-enyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/CCc1ccc(C2CCC3CC(C4CCC(OCC)CC4)CCC3C2)cc1.

What is the InChIKey of 2-(4-ethoxycyclohexyl)-6-[4-[(E)-pent-3-enyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is GNBMAULFXSEVJJ-HWKANZROSA-N. The full InChI is InChI=1S/C29H44O/c1-3-5-6-7-22-8-10-23(11-9-22)25-12-14-28-21-26(13-15-27(28)20-25)24-16-18-29(19-17-24)30-4-2/h3,5,8-11,24-29H,4,6-7,12-21H2,1-2H3/b5-3+.

What are the key properties of 2-(4-ethoxycyclohexyl)-6-[4-[(E)-pent-3-enyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-(4-ethoxycyclohexyl)-6-[4-[(E)-pent-3-enyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 408.67 g/mol, XLogP of 8.09, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxycyclohexyl)-6-[4-[(E)-pent-3-enyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).