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

C25H34O6 — CID 74398908

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

[3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate (PubChem CID 74398908) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is [3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate.

Molecular Properties

• Compound Name: [3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate
• PubChem CID: 74398908
• Molecular Formula: C25H34O6
• Molecular Weight: 430.54 g/mol
• Exact Mass: 430.24
• IUPAC Name: [3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate
• SMILES: C=C(C)C1CCC(C)=CC1c1c(OC(=O)OC)cc(CCCCC)cc1OC(=O)OC
• InChI: InChI=1S/C25H34O6/c1-7-8-9-10-18-14-21(30-24(26)28-5)23(22(15-18)31-25(27)29-6)20-13-17(4)11-12-19(20)16(2)3/h13-15,19-20H,2,7-12H2,1,3-6H3
• InChIKey: DVGDKKNRCLHOGM-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.54
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate?

The IUPAC name of [3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate (CID 74398908) is [3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate.

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

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

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

The InChIKey is DVGDKKNRCLHOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O6/c1-7-8-9-10-18-14-21(30-24(26)28-5)23(22(15-18)31-25(27)29-6)20-13-17(4)11-12-19(20)16(2)3/h13-15,19-20H,2,7-12H2,1,3-6H3.

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

[3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate has a molecular weight of 430.54 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate is sourced from PubChem (CID 74398908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).