(4-chlorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

C25H33ClO2 — CID 139868966

About (4-chlorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

(4-chlorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (PubChem CID 139868966) has the molecular formula C25H33ClO2 and a molecular weight of 400.99 g/mol. Its IUPAC name is (4-chlorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
• PubChem CID: 139868966
• Molecular Formula: C25H33ClO2
• Molecular Weight: 400.99 g/mol
• Exact Mass: 400.22
• IUPAC Name: (4-chlorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
• SMILES: C=CC1CCC2CC(C3CCC(C(=O)Oc4ccc(Cl)cc4)CC3)CCC2C1
• InChI: InChI=1S/C25H33ClO2/c1-2-17-3-4-22-16-21(10-9-20(22)15-17)18-5-7-19(8-6-18)25(27)28-24-13-11-23(26)12-14-24/h2,11-14,17-22H,1,3-10,15-16H2
• InChIKey: CBVYYZHAHDUWDY-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.99
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-chlorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

The IUPAC name of (4-chlorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (CID 139868966) is (4-chlorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

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

The canonical SMILES for (4-chlorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is C=CC1CCC2CC(C3CCC(C(=O)Oc4ccc(Cl)cc4)CC3)CCC2C1.

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

The InChIKey is CBVYYZHAHDUWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClO2/c1-2-17-3-4-22-16-21(10-9-20(22)15-17)18-5-7-19(8-6-18)25(27)28-24-13-11-23(26)12-14-24/h2,11-14,17-22H,1,3-10,15-16H2.

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

(4-chlorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate has a molecular weight of 400.99 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139868966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).