20-hydroxyhenicosanoic acid

C21H42O3 — CID 19591814

IUPAC20-hydroxyhenicosanoic acid
SMILESCC(O)CCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H42O3/c1-20(22)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(23)24/h20,22H,2-19H2,1H3,(H,23,24)
InChIKeyKEELWVJBLPISGL-UHFFFAOYSA-N
MW342.56 g/mol
LogP6.47
Rot. Bonds19

About 20-hydroxyhenicosanoic acid

20-hydroxyhenicosanoic acid (PubChem CID 19591814) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 20-hydroxyhenicosanoic acid.

Molecular Properties

Compound Name20-hydroxyhenicosanoic acid
PubChem CID19591814
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name20-hydroxyhenicosanoic acid
SMILESCC(O)CCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H42O3/c1-20(22)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(23)24/h20,22H,2-19H2,1H3,(H,23,24)
InChIKeyKEELWVJBLPISGL-UHFFFAOYSA-N
XLogP6.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 56.47
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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Related Compounds

19-hydroxyicosanoic acid
CID 14535566
hexanedioic acid;hexane-2,5-diol
CID 160536258
bis(hexanedioic acid);hexane-1,5-diol
CID 159262275
(8S,12R)-8-acetyl-12-hydroxytridecanoic acid
CID 129396183
bis(heptanoic acid);hexane-1,5-diol
CID 87588031
19-methylheptatriacontanedioic acid
CID 141009772
16-methylheptadecanoic acid
CID 87200881
11-hydroxy-3-oxododecanoic acid
CID 644255
(10R,11R)-10,11-dihydroxydodecanoic acid
CID 91394357
ethane-1,1-diol;hexanedioic acid
CID 160553867
11-hydroxydodec-6-enoic acid
CID 123616769
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842

Frequently Asked Questions

What is the IUPAC name of 20-hydroxyhenicosanoic acid?
The IUPAC name of 20-hydroxyhenicosanoic acid (CID 19591814) is 20-hydroxyhenicosanoic acid.
What is the SMILES notation for 20-hydroxyhenicosanoic acid?
The canonical SMILES for 20-hydroxyhenicosanoic acid is CC(O)CCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 20-hydroxyhenicosanoic acid?
The InChIKey is KEELWVJBLPISGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-20(22)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(23)24/h20,22H,2-19H2,1H3,(H,23,24).
What are the key properties of 20-hydroxyhenicosanoic acid?
20-hydroxyhenicosanoic acid has a molecular weight of 342.56 g/mol, XLogP of 6.47, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-hydroxyhenicosanoic acid is sourced from PubChem (CID 19591814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).