3-hydroxyicosanoic acid

C20H40O3 — CID 5282918

IUPAC3-hydroxyicosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(O)CC(=O)O
InChIInChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)
InChIKeyXXKHCFPQYSMGCI-UHFFFAOYSA-N
MW328.54 g/mol
LogP6.08
Rot. Bonds18

About 3-hydroxyicosanoic acid

3-hydroxyicosanoic acid (PubChem CID 5282918) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is 3-hydroxyicosanoic acid.

Molecular Properties

Compound Name3-hydroxyicosanoic acid
PubChem CID5282918
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name3-hydroxyicosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(O)CC(=O)O
InChIInChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)
InChIKeyXXKHCFPQYSMGCI-UHFFFAOYSA-N
XLogP6.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.08
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 3-hydroxyicosanoic acid?
The IUPAC name of 3-hydroxyicosanoic acid (CID 5282918) is 3-hydroxyicosanoic acid.
What is the SMILES notation for 3-hydroxyicosanoic acid?
The canonical SMILES for 3-hydroxyicosanoic acid is CCCCCCCCCCCCCCCCCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxyicosanoic acid?
The InChIKey is XXKHCFPQYSMGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23).
What are the key properties of 3-hydroxyicosanoic acid?
3-hydroxyicosanoic acid has a molecular weight of 328.54 g/mol, XLogP of 6.08, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyicosanoic acid is sourced from PubChem (CID 5282918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).