(4-prop-2-enoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

C30H44O3 — CID 139869594

About (4-prop-2-enoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

(4-prop-2-enoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (PubChem CID 139869594) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is (4-prop-2-enoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (4-prop-2-enoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
• PubChem CID: 139869594
• Molecular Formula: C30H44O3
• Molecular Weight: 452.68 g/mol
• Exact Mass: 452.33
• IUPAC Name: (4-prop-2-enoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
• SMILES: C=CCOc1ccc(OC(=O)C2CCC(C3CCC4CC(CCCC)CCC4C3)CC2)cc1
• InChI: InChI=1S/C30H44O3/c1-3-5-6-22-7-8-27-21-26(14-13-25(27)20-22)23-9-11-24(12-10-23)30(31)33-29-17-15-28(16-18-29)32-19-4-2/h4,15-18,22-27H,2-3,5-14,19-21H2,1H3
• InChIKey: UJBAPCNLCSIOGO-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.68
LogP ≤ 5	7.99
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-prop-2-enoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

The IUPAC name of (4-prop-2-enoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (CID 139869594) is (4-prop-2-enoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

What is the SMILES notation for (4-prop-2-enoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

The canonical SMILES for (4-prop-2-enoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is C=CCOc1ccc(OC(=O)C2CCC(C3CCC4CC(CCCC)CCC4C3)CC2)cc1.

What is the InChIKey of (4-prop-2-enoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

The InChIKey is UJBAPCNLCSIOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O3/c1-3-5-6-22-7-8-27-21-26(14-13-25(27)20-22)23-9-11-24(12-10-23)30(31)33-29-17-15-28(16-18-29)32-19-4-2/h4,15-18,22-27H,2-3,5-14,19-21H2,1H3.

What are the key properties of (4-prop-2-enoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

(4-prop-2-enoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate has a molecular weight of 452.68 g/mol, XLogP of 7.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-prop-2-enoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139869594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).