5-(4-methylpentyl)-2-undecan-2-ylbenzene-1,3-diol

C23H40O2 — CID 150677292

IUPAC5-(4-methylpentyl)-2-undecan-2-ylbenzene-1,3-diol
SMILESCCCCCCCCCC(C)c1c(O)cc(CCCC(C)C)cc1O
InChIInChI=1S/C23H40O2/c1-5-6-7-8-9-10-11-14-19(4)23-21(24)16-20(17-22(23)25)15-12-13-18(2)3/h16-19,24-25H,5-15H2,1-4H3
InChIKeyJHDREIRWPINFEW-UHFFFAOYSA-N
MW348.57 g/mol
LogP7.32
Rot. Bonds13

About 5-(4-methylpentyl)-2-undecan-2-ylbenzene-1,3-diol

5-(4-methylpentyl)-2-undecan-2-ylbenzene-1,3-diol (PubChem CID 150677292) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is 5-(4-methylpentyl)-2-undecan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name5-(4-methylpentyl)-2-undecan-2-ylbenzene-1,3-diol
PubChem CID150677292
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name5-(4-methylpentyl)-2-undecan-2-ylbenzene-1,3-diol
SMILESCCCCCCCCCC(C)c1c(O)cc(CCCC(C)C)cc1O
InChIInChI=1S/C23H40O2/c1-5-6-7-8-9-10-11-14-19(4)23-21(24)16-20(17-22(23)25)15-12-13-18(2)3/h16-19,24-25H,5-15H2,1-4H3
InChIKeyJHDREIRWPINFEW-UHFFFAOYSA-N
XLogP7.32
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpentyl)-2-undecan-2-ylbenzene-1,3-diol?
The IUPAC name of 5-(4-methylpentyl)-2-undecan-2-ylbenzene-1,3-diol (CID 150677292) is 5-(4-methylpentyl)-2-undecan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 5-(4-methylpentyl)-2-undecan-2-ylbenzene-1,3-diol?
The canonical SMILES for 5-(4-methylpentyl)-2-undecan-2-ylbenzene-1,3-diol is CCCCCCCCCC(C)c1c(O)cc(CCCC(C)C)cc1O.
What is the InChIKey of 5-(4-methylpentyl)-2-undecan-2-ylbenzene-1,3-diol?
The InChIKey is JHDREIRWPINFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O2/c1-5-6-7-8-9-10-11-14-19(4)23-21(24)16-20(17-22(23)25)15-12-13-18(2)3/h16-19,24-25H,5-15H2,1-4H3.
What are the key properties of 5-(4-methylpentyl)-2-undecan-2-ylbenzene-1,3-diol?
5-(4-methylpentyl)-2-undecan-2-ylbenzene-1,3-diol has a molecular weight of 348.57 g/mol, XLogP of 7.32, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpentyl)-2-undecan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 150677292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).