[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate

C25H37NO4 — CID 123934059

About [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate

[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate (PubChem CID 123934059) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate.

Molecular Properties

• Compound Name: [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate
• PubChem CID: 123934059
• Molecular Formula: C25H37NO4
• Molecular Weight: 415.57 g/mol
• Exact Mass: 415.27
• IUPAC Name: [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate
• SMILES: C=C1CCC2C(OC(C)=O)C(C3(C)CCC(OC(C)=O)CC3CCC#N)CCC12C
• InChI: InChI=1S/C25H37NO4/c1-16-8-9-21-23(30-18(3)28)22(11-13-24(16,21)4)25(5)12-10-20(29-17(2)27)15-19(25)7-6-14-26/h19-23H,1,6-13,15H2,2-5H3
• InChIKey: FMHBVALAZUGMNF-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 76.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.57
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate?

The IUPAC name of [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate (CID 123934059) is [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate.

What is the SMILES notation for [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate?

The canonical SMILES for [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate is C=C1CCC2C(OC(C)=O)C(C3(C)CCC(OC(C)=O)CC3CCC#N)CCC12C.

What is the InChIKey of [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate?

The InChIKey is FMHBVALAZUGMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO4/c1-16-8-9-21-23(30-18(3)28)22(11-13-24(16,21)4)25(5)12-10-20(29-17(2)27)15-19(25)7-6-14-26/h19-23H,1,6-13,15H2,2-5H3.

What are the key properties of [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate?

[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate has a molecular weight of 415.57 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate is sourced from PubChem (CID 123934059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).