2-(4-but-3-enoxy-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C35H55FO — CID 139837114

About 2-(4-but-3-enoxy-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(4-but-3-enoxy-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139837114) has the molecular formula C35H55FO and a molecular weight of 510.82 g/mol. Its IUPAC name is 2-(4-but-3-enoxy-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-(4-but-3-enoxy-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139837114
• Molecular Formula: C35H55FO
• Molecular Weight: 510.82 g/mol
• Exact Mass: 510.42
• IUPAC Name: 2-(4-but-3-enoxy-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCCOc1ccc(C2CCC3CC(CCC4CCC(CCCCCCC)CC4)CCC3C2)c(F)c1
• InChI: InChI=1S/C35H55FO/c1-3-5-7-8-9-10-27-11-13-28(14-12-27)15-16-29-17-18-31-25-32(20-19-30(31)24-29)34-22-21-33(26-35(34)36)37-23-6-4-2/h4,21-22,26-32H,2-3,5-20,23-25H2,1H3
• InChIKey: OMRCWDMGSIKTSZ-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.82
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-(4-but-3-enoxy-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-(4-but-3-enoxy-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139837114) is 2-(4-but-3-enoxy-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-(4-but-3-enoxy-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-(4-but-3-enoxy-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCOc1ccc(C2CCC3CC(CCC4CCC(CCCCCCC)CC4)CCC3C2)c(F)c1.

What is the InChIKey of 2-(4-but-3-enoxy-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is OMRCWDMGSIKTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55FO/c1-3-5-7-8-9-10-27-11-13-28(14-12-27)15-16-29-17-18-31-25-32(20-19-30(31)24-29)34-22-21-33(26-35(34)36)37-23-6-4-2/h4,21-22,26-32H,2-3,5-20,23-25H2,1H3.

What are the key properties of 2-(4-but-3-enoxy-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-(4-but-3-enoxy-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 510.82 g/mol, XLogP of 11.03, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-but-3-enoxy-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139837114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).