5-hydroxynonacosanoic acid

C29H58O3 — CID 163192592

IUPAC5-hydroxynonacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(O)CCCC(=O)O
InChIInChI=1S/C29H58O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(30)26-24-27-29(31)32/h28,30H,2-27H2,1H3,(H,31,32)
InChIKeyQWUZNYCFLGLOKN-UHFFFAOYSA-N
MW454.78 g/mol
LogP9.59
Rot. Bonds27

About 5-hydroxynonacosanoic acid

5-hydroxynonacosanoic acid (PubChem CID 163192592) has the molecular formula C29H58O3 and a molecular weight of 454.78 g/mol. Its IUPAC name is 5-hydroxynonacosanoic acid.

Molecular Properties

Compound Name5-hydroxynonacosanoic acid
PubChem CID163192592
Molecular FormulaC29H58O3
Molecular Weight454.78 g/mol
Exact Mass454.44
IUPAC Name5-hydroxynonacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(O)CCCC(=O)O
InChIInChI=1S/C29H58O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(30)26-24-27-29(31)32/h28,30H,2-27H2,1H3,(H,31,32)
InChIKeyQWUZNYCFLGLOKN-UHFFFAOYSA-N
XLogP9.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.78
LogP ≤ 59.59
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-hydroxynonacosanoic acid?
The IUPAC name of 5-hydroxynonacosanoic acid (CID 163192592) is 5-hydroxynonacosanoic acid.
What is the SMILES notation for 5-hydroxynonacosanoic acid?
The canonical SMILES for 5-hydroxynonacosanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCC(O)CCCC(=O)O.
What is the InChIKey of 5-hydroxynonacosanoic acid?
The InChIKey is QWUZNYCFLGLOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(30)26-24-27-29(31)32/h28,30H,2-27H2,1H3,(H,31,32).
What are the key properties of 5-hydroxynonacosanoic acid?
5-hydroxynonacosanoic acid has a molecular weight of 454.78 g/mol, XLogP of 9.59, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxynonacosanoic acid is sourced from PubChem (CID 163192592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).