6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid

C27H42O4 — CID 142464474

About 6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid

6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid (PubChem CID 142464474) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is 6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid.

Molecular Properties

• Compound Name: 6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid
• PubChem CID: 142464474
• Molecular Formula: C27H42O4
• Molecular Weight: 430.63 g/mol
• Exact Mass: 430.31
• IUPAC Name: 6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid
• SMILES: CCCCCCCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)O
• InChI: InChI=1S/C27H42O4/c1-5-6-7-8-9-10-11-12-16-22-19-24(28)23(26(29)25(22)27(30)31)18-17-21(4)15-13-14-20(2)3/h14,17,19,28-29H,5-13,15-16,18H2,1-4H3,(H,30,31)/b21-17+
• InChIKey: ARAZWMSFBUSIHL-HEHNFIMWSA-N
• XLogP: 7.71
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.63
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid?

The IUPAC name of 6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid (CID 142464474) is 6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid.

What is the SMILES notation for 6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid?

The canonical SMILES for 6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid is CCCCCCCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)O.

What is the InChIKey of 6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid?

The InChIKey is ARAZWMSFBUSIHL-HEHNFIMWSA-N. The full InChI is InChI=1S/C27H42O4/c1-5-6-7-8-9-10-11-12-16-22-19-24(28)23(26(29)25(22)27(30)31)18-17-21(4)15-13-14-20(2)3/h14,17,19,28-29H,5-13,15-16,18H2,1-4H3,(H,30,31)/b21-17+.

What are the key properties of 6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid?

6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid has a molecular weight of 430.63 g/mol, XLogP of 7.71, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid is sourced from PubChem (CID 142464474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).