[3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate

C27H40O6 — CID 156751518

About [3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate

[3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate (PubChem CID 156751518) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is [3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate.

Molecular Properties

• Compound Name: [3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate
• PubChem CID: 156751518
• Molecular Formula: C27H40O6
• Molecular Weight: 460.61 g/mol
• Exact Mass: 460.28
• IUPAC Name: [3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate
• SMILES: CCCCCc1cc(OCOC(C)=O)c(CC=C(C)CCC=C(C)C)c(OCOC(C)=O)c1
• InChI: InChI=1S/C27H40O6/c1-7-8-9-13-24-16-26(32-18-30-22(5)28)25(27(17-24)33-19-31-23(6)29)15-14-21(4)12-10-11-20(2)3/h11,14,16-17H,7-10,12-13,15,18-19H2,1-6H3
• InChIKey: ABVJZXSXRZPPQQ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.61
LogP ≤ 5	6.45
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate?

The IUPAC name of [3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate (CID 156751518) is [3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate.

What is the SMILES notation for [3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate?

The canonical SMILES for [3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate is CCCCCc1cc(OCOC(C)=O)c(CC=C(C)CCC=C(C)C)c(OCOC(C)=O)c1.

What is the InChIKey of [3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate?

The InChIKey is ABVJZXSXRZPPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O6/c1-7-8-9-13-24-16-26(32-18-30-22(5)28)25(27(17-24)33-19-31-23(6)29)15-14-21(4)12-10-11-20(2)3/h11,14,16-17H,7-10,12-13,15,18-19H2,1-6H3.

What are the key properties of [3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate?

[3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate has a molecular weight of 460.61 g/mol, XLogP of 6.45, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate is sourced from PubChem (CID 156751518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).