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

C31H47FO — CID 139869925

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

2-[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139869925) has the molecular formula C31H47FO and a molecular weight of 454.71 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139869925
• Molecular Formula: C31H47FO
• Molecular Weight: 454.71 g/mol
• Exact Mass: 454.36
• IUPAC Name: 2-[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCOc1ccc(C2CCC(C3CCC4CC(CCCCCC)CCC4C3)CC2)cc1F
• InChI: InChI=1S/C31H47FO/c1-3-5-6-7-8-23-9-10-28-21-27(16-15-26(28)20-23)24-11-13-25(14-12-24)29-17-18-31(30(32)22-29)33-19-4-2/h4,17-18,22-28H,2-3,5-16,19-21H2,1H3
• InChIKey: MDNOUABSHVPEAA-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.71
LogP ≤ 5	9.47
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-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139869925) is 2-[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCOc1ccc(C2CCC(C3CCC4CC(CCCCCC)CCC4C3)CC2)cc1F.

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

The InChIKey is MDNOUABSHVPEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47FO/c1-3-5-6-7-8-23-9-10-28-21-27(16-15-26(28)20-23)24-11-13-25(14-12-24)29-17-18-31(30(32)22-29)33-19-4-2/h4,17-18,22-28H,2-3,5-16,19-21H2,1H3.

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

2-[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 454.71 g/mol, XLogP of 9.47, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139869925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).