[3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate

C26H36O4 — CID 91563625

About [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate

[3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate (PubChem CID 91563625) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate.

Molecular Properties

• Compound Name: [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate
• PubChem CID: 91563625
• Molecular Formula: C26H36O4
• Molecular Weight: 412.57 g/mol
• Exact Mass: 412.26
• IUPAC Name: [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate
• SMILES: C=C(C)C1CCC(C)=CC1(C)c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O
• InChI: InChI=1S/C26H36O4/c1-8-9-10-11-21-14-23(29-19(5)27)25(24(15-21)30-20(6)28)26(7)16-18(4)12-13-22(26)17(2)3/h14-16,22H,2,8-13H2,1,3-7H3
• InChIKey: WRLIAUBYZAJTOA-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.57
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate?

The IUPAC name of [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate (CID 91563625) is [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate.

What is the SMILES notation for [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate?

The canonical SMILES for [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate is C=C(C)C1CCC(C)=CC1(C)c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O.

What is the InChIKey of [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate?

The InChIKey is WRLIAUBYZAJTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-8-9-10-11-21-14-23(29-19(5)27)25(24(15-21)30-20(6)28)26(7)16-18(4)12-13-22(26)17(2)3/h14-16,22H,2,8-13H2,1,3-7H3.

What are the key properties of [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate?

[3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate has a molecular weight of 412.57 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-2-(1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate is sourced from PubChem (CID 91563625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).