[3-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate

C24H33NO4 — CID 89204178

About [3-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate

[3-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate (PubChem CID 89204178) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is [3-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate.

Molecular Properties

• Compound Name: [3-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate
• PubChem CID: 89204178
• Molecular Formula: C24H33NO4
• Molecular Weight: 399.53 g/mol
• Exact Mass: 399.24
• IUPAC Name: [3-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate
• SMILES: C=C(C)C1CCC(C)=CC1c1c(OC(C)=O)cc(CCCCC)cc1OC(N)=O
• InChI: InChI=1S/C24H33NO4/c1-6-7-8-9-18-13-21(28-17(5)26)23(22(14-18)29-24(25)27)20-12-16(4)10-11-19(20)15(2)3/h12-14,19-20H,2,6-11H2,1,3-5H3,(H2,25,27)
• InChIKey: NRPVRSWLTCDAKU-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 78.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.53
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
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-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate?

The IUPAC name of [3-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate (CID 89204178) is [3-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate.

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

The canonical SMILES for [3-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate is C=C(C)C1CCC(C)=CC1c1c(OC(C)=O)cc(CCCCC)cc1OC(N)=O.

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

The InChIKey is NRPVRSWLTCDAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4/c1-6-7-8-9-18-13-21(28-17(5)26)23(22(14-18)29-24(25)27)20-12-16(4)10-11-19(20)15(2)3/h12-14,19-20H,2,6-11H2,1,3-5H3,(H2,25,27).

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

[3-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate has a molecular weight of 399.53 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate is sourced from PubChem (CID 89204178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).