3,7-dimethylocta-2,6-dienyl 2,4,5-trihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-[(E)-pent-1-enyl]benzoate

C32H44O5 — CID 123400048

About 3,7-dimethylocta-2,6-dienyl 2,4,5-trihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-[(E)-pent-1-enyl]benzoate

3,7-dimethylocta-2,6-dienyl 2,4,5-trihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-[(E)-pent-1-enyl]benzoate (PubChem CID 123400048) has the molecular formula C32H44O5 and a molecular weight of 508.70 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl 2,4,5-trihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-[(E)-pent-1-enyl]benzoate.

Molecular Properties

• Compound Name: 3,7-dimethylocta-2,6-dienyl 2,4,5-trihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-[(E)-pent-1-enyl]benzoate
• PubChem CID: 123400048
• Molecular Formula: C32H44O5
• Molecular Weight: 508.70 g/mol
• Exact Mass: 508.32
• IUPAC Name: 3,7-dimethylocta-2,6-dienyl 2,4,5-trihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-[(E)-pent-1-enyl]benzoate
• SMILES: C=C(C)C1CCC(C)=CC1c1c(O)c(O)c(/C=C/CCC)c(C(=O)OCC=C(C)CCC=C(C)C)c1O
• InChI: InChI=1S/C32H44O5/c1-8-9-10-14-25-28(32(36)37-18-17-22(6)13-11-12-20(2)3)30(34)27(31(35)29(25)33)26-19-23(7)15-16-24(26)21(4)5/h10,12,14,17,19,24,26,33-35H,4,8-9,11,13,15-16,18H2,1-3,5-7H3/b14-10+,22-17?
• InChIKey: OIRJMDTWTTXOCK-NONNEFQTSA-N
• XLogP: 8.48
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.70
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl 2,4,5-trihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-[(E)-pent-1-enyl]benzoate?

The IUPAC name of 3,7-dimethylocta-2,6-dienyl 2,4,5-trihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-[(E)-pent-1-enyl]benzoate (CID 123400048) is 3,7-dimethylocta-2,6-dienyl 2,4,5-trihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-[(E)-pent-1-enyl]benzoate.

What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl 2,4,5-trihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-[(E)-pent-1-enyl]benzoate?

The canonical SMILES for 3,7-dimethylocta-2,6-dienyl 2,4,5-trihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-[(E)-pent-1-enyl]benzoate is C=C(C)C1CCC(C)=CC1c1c(O)c(O)c(/C=C/CCC)c(C(=O)OCC=C(C)CCC=C(C)C)c1O.

What is the InChIKey of 3,7-dimethylocta-2,6-dienyl 2,4,5-trihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-[(E)-pent-1-enyl]benzoate?

The InChIKey is OIRJMDTWTTXOCK-NONNEFQTSA-N. The full InChI is InChI=1S/C32H44O5/c1-8-9-10-14-25-28(32(36)37-18-17-22(6)13-11-12-20(2)3)30(34)27(31(35)29(25)33)26-19-23(7)15-16-24(26)21(4)5/h10,12,14,17,19,24,26,33-35H,4,8-9,11,13,15-16,18H2,1-3,5-7H3/b14-10+,22-17?.

What are the key properties of 3,7-dimethylocta-2,6-dienyl 2,4,5-trihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-[(E)-pent-1-enyl]benzoate?

3,7-dimethylocta-2,6-dienyl 2,4,5-trihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-[(E)-pent-1-enyl]benzoate has a molecular weight of 508.70 g/mol, XLogP of 8.48, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-dimethylocta-2,6-dienyl 2,4,5-trihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-[(E)-pent-1-enyl]benzoate is sourced from PubChem (CID 123400048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).