[4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate

C30H41FO3 — CID 139868366

About [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate

[4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate (PubChem CID 139868366) has the molecular formula C30H41FO3 and a molecular weight of 468.65 g/mol. Its IUPAC name is [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
• PubChem CID: 139868366
• Molecular Formula: C30H41FO3
• Molecular Weight: 468.65 g/mol
• Exact Mass: 468.30
• IUPAC Name: [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
• SMILES: C/C=C/COc1ccc(OC(=O)C2CCC(C3CCC4CC(/C=C/C)CCC4C3)CC2)cc1F
• InChI: InChI=1S/C30H41FO3/c1-3-5-17-33-29-16-15-27(20-28(29)31)34-30(32)23-11-9-22(10-12-23)25-14-13-24-18-21(6-4-2)7-8-26(24)19-25/h3-6,15-16,20-26H,7-14,17-19H2,1-2H3/b5-3+,6-4+
• InChIKey: JELMZQWXNRBTNS-GGWOSOGESA-N
• XLogP: 7.90
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.65
LogP ≤ 5	7.90
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 [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate?

The IUPAC name of [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate (CID 139868366) is [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate?

The canonical SMILES for [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate is C/C=C/COc1ccc(OC(=O)C2CCC(C3CCC4CC(/C=C/C)CCC4C3)CC2)cc1F.

What is the InChIKey of [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate?

The InChIKey is JELMZQWXNRBTNS-GGWOSOGESA-N. The full InChI is InChI=1S/C30H41FO3/c1-3-5-17-33-29-16-15-27(20-28(29)31)34-30(32)23-11-9-22(10-12-23)25-14-13-24-18-21(6-4-2)7-8-26(24)19-25/h3-6,15-16,20-26H,7-14,17-19H2,1-2H3/b5-3+,6-4+.

What are the key properties of [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate?

[4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate has a molecular weight of 468.65 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 139868366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).