5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid

C32H46O4 — CID 154171045

About 5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid

5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid (PubChem CID 154171045) has the molecular formula C32H46O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is 5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid.

Molecular Properties

• Compound Name: 5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
• PubChem CID: 154171045
• Molecular Formula: C32H46O4
• Molecular Weight: 494.72 g/mol
• Exact Mass: 494.34
• IUPAC Name: 5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)c(CC=C(C)CCC=C(C)C)c(CCCCC)c(C(=O)O)c1O
• InChI: InChI=1S/C32H46O4/c1-8-9-10-14-25-26(18-15-22(6)13-11-12-20(2)3)30(33)28(31(34)29(25)32(35)36)27-19-23(7)16-17-24(27)21(4)5/h12,15,19,24,27,33-34H,4,8-11,13-14,16-18H2,1-3,5-7H3,(H,35,36)/t24-,27+/m0/s1
• InChIKey: KWXJITZWOBUTEE-RPLLCQBOSA-N
• XLogP: 8.78
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.72
LogP ≤ 5	8.78
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 5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid?

The IUPAC name of 5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid (CID 154171045) is 5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid.

What is the SMILES notation for 5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid?

The canonical SMILES for 5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)c(CC=C(C)CCC=C(C)C)c(CCCCC)c(C(=O)O)c1O.

What is the InChIKey of 5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid?

The InChIKey is KWXJITZWOBUTEE-RPLLCQBOSA-N. The full InChI is InChI=1S/C32H46O4/c1-8-9-10-14-25-26(18-15-22(6)13-11-12-20(2)3)30(33)28(31(34)29(25)32(35)36)27-19-23(7)16-17-24(27)21(4)5/h12,15,19,24,27,33-34H,4,8-11,13-14,16-18H2,1-3,5-7H3,(H,35,36)/t24-,27+/m0/s1.

What are the key properties of 5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid?

5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid has a molecular weight of 494.72 g/mol, XLogP of 8.78, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid is sourced from PubChem (CID 154171045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).