(2-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C30H43FO3 — CID 139868310

About (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

(2-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139868310) has the molecular formula C30H43FO3 and a molecular weight of 470.67 g/mol. Its IUPAC name is (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• PubChem CID: 139868310
• Molecular Formula: C30H43FO3
• Molecular Weight: 470.67 g/mol
• Exact Mass: 470.32
• IUPAC Name: (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• SMILES: C=CCOc1ccc(OC(=O)C2CCCC3CC(C4CCC(CCCC)CC4)CCC32)c(F)c1
• InChI: InChI=1S/C30H43FO3/c1-3-5-7-21-10-12-22(13-11-21)23-14-16-26-24(19-23)8-6-9-27(26)30(32)34-29-17-15-25(20-28(29)31)33-18-4-2/h4,15,17,20-24,26-27H,2-3,5-14,16,18-19H2,1H3
• InChIKey: KTMWONUDVUKHMW-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.67
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The IUPAC name of (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139868310) is (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

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

The canonical SMILES for (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is C=CCOc1ccc(OC(=O)C2CCCC3CC(C4CCC(CCCC)CC4)CCC32)c(F)c1.

What is the InChIKey of (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The InChIKey is KTMWONUDVUKHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FO3/c1-3-5-7-21-10-12-22(13-11-21)23-14-16-26-24(19-23)8-6-9-27(26)30(32)34-29-17-15-25(20-28(29)31)33-18-4-2/h4,15,17,20-24,26-27H,2-3,5-14,16,18-19H2,1H3.

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

(2-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 470.67 g/mol, XLogP of 8.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139868310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).