4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol

C31H46O2 — CID 155405630

About 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol

4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol (PubChem CID 155405630) has the molecular formula C31H46O2 and a molecular weight of 450.71 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol
• PubChem CID: 155405630
• Molecular Formula: C31H46O2
• Molecular Weight: 450.71 g/mol
• Exact Mass: 450.35
• IUPAC Name: 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol
• SMILES: C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)c(C/C=C(\C)CCC=C(C)C)c1O
• InChI: InChI=1S/C31H46O2/c1-8-9-10-14-25-20-29(32)30(28-19-24(7)16-17-26(28)22(4)5)31(33)27(25)18-15-23(6)13-11-12-21(2)3/h12,15,19-20,26,28,32-33H,4,8-11,13-14,16-18H2,1-3,5-7H3/b23-15+
• InChIKey: XWEKRYPYPBVXDU-HZHRSRAPSA-N
• XLogP: 9.08
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.71
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol?

The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol (CID 155405630) is 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol.

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

The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol is C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)c(C/C=C(\C)CCC=C(C)C)c1O.

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

The InChIKey is XWEKRYPYPBVXDU-HZHRSRAPSA-N. The full InChI is InChI=1S/C31H46O2/c1-8-9-10-14-25-20-29(32)30(28-19-24(7)16-17-26(28)22(4)5)31(33)27(25)18-15-23(6)13-11-12-21(2)3/h12,15,19-20,26,28,32-33H,4,8-11,13-14,16-18H2,1-3,5-7H3/b23-15+.

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

4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol has a molecular weight of 450.71 g/mol, XLogP of 9.08, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 155405630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).