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

C29H44O — CID 139870531

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

2-ethoxy-6-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139870531) has the molecular formula C29H44O and a molecular weight of 408.67 g/mol. Its IUPAC name is 2-ethoxy-6-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-ethoxy-6-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139870531
• Molecular Formula: C29H44O
• Molecular Weight: 408.67 g/mol
• Exact Mass: 408.34
• IUPAC Name: 2-ethoxy-6-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/CCc1ccc(C2CCC(C3CCC4CC(OCC)CCC4C3)CC2)cc1
• InChI: InChI=1S/C29H44O/c1-3-5-6-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)26-16-17-28-21-29(30-4-2)19-18-27(28)20-26/h3,5,8-11,24-29H,4,6-7,12-21H2,1-2H3/b5-3+
• InChIKey: YWVKISNBYDQJDD-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-ethoxy-6-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-ethoxy-6-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139870531) is 2-ethoxy-6-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-ethoxy-6-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/CCc1ccc(C2CCC(C3CCC4CC(OCC)CCC4C3)CC2)cc1.

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

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

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

2-ethoxy-6-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-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-ethoxy-6-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139870531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).