3-hydroxydocosanoic acid

C22H44O3 — CID 5282921

IUPAC3-hydroxydocosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(O)CC(=O)O
InChIInChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)
InChIKeyPNPWTPYWWUOMDS-UHFFFAOYSA-N
MW356.59 g/mol
LogP6.86
Rot. Bonds20

About 3-hydroxydocosanoic acid

3-hydroxydocosanoic acid (PubChem CID 5282921) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is 3-hydroxydocosanoic acid.

Molecular Properties

Compound Name3-hydroxydocosanoic acid
PubChem CID5282921
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Name3-hydroxydocosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(O)CC(=O)O
InChIInChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)
InChIKeyPNPWTPYWWUOMDS-UHFFFAOYSA-N
XLogP6.86
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.86
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-hydroxydocosanoic acid?
The IUPAC name of 3-hydroxydocosanoic acid (CID 5282921) is 3-hydroxydocosanoic acid.
What is the SMILES notation for 3-hydroxydocosanoic acid?
The canonical SMILES for 3-hydroxydocosanoic acid is CCCCCCCCCCCCCCCCCCCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxydocosanoic acid?
The InChIKey is PNPWTPYWWUOMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25).
What are the key properties of 3-hydroxydocosanoic acid?
3-hydroxydocosanoic acid has a molecular weight of 356.59 g/mol, XLogP of 6.86, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxydocosanoic acid is sourced from PubChem (CID 5282921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).