5-[1-(5-bromopentyl)cyclopentyl]-2-[3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol

C26H37BrO3 — CID 123796369

About 5-[1-(5-bromopentyl)cyclopentyl]-2-[3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol

5-[1-(5-bromopentyl)cyclopentyl]-2-[3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol (PubChem CID 123796369) has the molecular formula C26H37BrO3 and a molecular weight of 477.48 g/mol. Its IUPAC name is 5-[1-(5-bromopentyl)cyclopentyl]-2-[3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 5-[1-(5-bromopentyl)cyclopentyl]-2-[3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
• PubChem CID: 123796369
• Molecular Formula: C26H37BrO3
• Molecular Weight: 477.48 g/mol
• Exact Mass: 476.19
• IUPAC Name: 5-[1-(5-bromopentyl)cyclopentyl]-2-[3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
• SMILES: C=C(C)C1CCC(CO)=CC1c1c(O)cc(C2(CCCCCBr)CCCC2)cc1O
• InChI: InChI=1S/C26H37BrO3/c1-18(2)21-9-8-19(17-28)14-22(21)25-23(29)15-20(16-24(25)30)26(11-5-6-12-26)10-4-3-7-13-27/h14-16,21-22,28-30H,1,3-13,17H2,2H3
• InChIKey: OAXKOPAKDODGDP-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.48
LogP ≤ 5	6.85
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-bromopentyl)cyclopentyl]-2-[3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?

The IUPAC name of 5-[1-(5-bromopentyl)cyclopentyl]-2-[3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol (CID 123796369) is 5-[1-(5-bromopentyl)cyclopentyl]-2-[3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol.

What is the SMILES notation for 5-[1-(5-bromopentyl)cyclopentyl]-2-[3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?

The canonical SMILES for 5-[1-(5-bromopentyl)cyclopentyl]-2-[3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol is C=C(C)C1CCC(CO)=CC1c1c(O)cc(C2(CCCCCBr)CCCC2)cc1O.

What is the InChIKey of 5-[1-(5-bromopentyl)cyclopentyl]-2-[3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?

The InChIKey is OAXKOPAKDODGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37BrO3/c1-18(2)21-9-8-19(17-28)14-22(21)25-23(29)15-20(16-24(25)30)26(11-5-6-12-26)10-4-3-7-13-27/h14-16,21-22,28-30H,1,3-13,17H2,2H3.

What are the key properties of 5-[1-(5-bromopentyl)cyclopentyl]-2-[3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?

5-[1-(5-bromopentyl)cyclopentyl]-2-[3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol has a molecular weight of 477.48 g/mol, XLogP of 6.85, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(5-bromopentyl)cyclopentyl]-2-[3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol is sourced from PubChem (CID 123796369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).