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

C27H39FO2 — CID 139867794

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

2-ethoxy-6-[4-(2-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139867794) has the molecular formula C27H39FO2 and a molecular weight of 414.61 g/mol. Its IUPAC name is 2-ethoxy-6-[4-(2-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-ethoxy-6-[4-(2-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139867794
• Molecular Formula: C27H39FO2
• Molecular Weight: 414.61 g/mol
• Exact Mass: 414.29
• IUPAC Name: 2-ethoxy-6-[4-(2-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCOc1ccc(C2CCC(C3CCC4CC(OCC)CCC4C3)CC2)c(F)c1
• InChI: InChI=1S/C27H39FO2/c1-3-15-30-25-13-14-26(27(28)18-25)20-7-5-19(6-8-20)21-9-10-23-17-24(29-4-2)12-11-22(23)16-21/h3,13-14,18-24H,1,4-12,15-17H2,2H3
• InChIKey: FTGUKVPEEMJQTB-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.61
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of 2-ethoxy-6-[4-(2-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139867794) is 2-ethoxy-6-[4-(2-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-ethoxy-6-[4-(2-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCOc1ccc(C2CCC(C3CCC4CC(OCC)CCC4C3)CC2)c(F)c1.

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

The InChIKey is FTGUKVPEEMJQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FO2/c1-3-15-30-25-13-14-26(27(28)18-25)20-7-5-19(6-8-20)21-9-10-23-17-24(29-4-2)12-11-22(23)16-21/h3,13-14,18-24H,1,4-12,15-17H2,2H3.

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

2-ethoxy-6-[4-(2-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 414.61 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-6-[4-(2-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139867794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).