21-hydroxyhenicosan-2-one

C21H42O2 — CID 153324955

IUPAC21-hydroxyhenicosan-2-one
SMILESCC(=O)CCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C21H42O2/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22/h22H,2-20H2,1H3
InChIKeyABZPFBYISGLALW-UHFFFAOYSA-N
MW326.57 g/mol
LogP6.59
Rot. Bonds19

About 21-hydroxyhenicosan-2-one

21-hydroxyhenicosan-2-one (PubChem CID 153324955) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 21-hydroxyhenicosan-2-one.

Molecular Properties

Compound Name21-hydroxyhenicosan-2-one
PubChem CID153324955
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name21-hydroxyhenicosan-2-one
SMILESCC(=O)CCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C21H42O2/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22/h22H,2-20H2,1H3
InChIKeyABZPFBYISGLALW-UHFFFAOYSA-N
XLogP6.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

19-hydroxynonadecan-2-one
CID 123829227
ethene;9-hydroxynonan-2-one
CID 23344517
5-hydroxypentan-2-one
CID 162230963
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
butan-1-ol;heptan-2-one
CID 87902708
ethane-1,2-diol;henicosan-2-one
CID 167612528
7-[ethyl(7-hydroxyheptyl)amino]heptan-2-one
CID 171562657
butane-1,4-diol;bis(4-oxopentanoic acid)
CID 87560661
butan-1-ol;hexan-2-one
CID 20532115
tricosan-2-one
CID 529806
docosan-2-one
CID 522660

Frequently Asked Questions

What is the IUPAC name of 21-hydroxyhenicosan-2-one?
The IUPAC name of 21-hydroxyhenicosan-2-one (CID 153324955) is 21-hydroxyhenicosan-2-one.
What is the SMILES notation for 21-hydroxyhenicosan-2-one?
The canonical SMILES for 21-hydroxyhenicosan-2-one is CC(=O)CCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of 21-hydroxyhenicosan-2-one?
The InChIKey is ABZPFBYISGLALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22/h22H,2-20H2,1H3.
What are the key properties of 21-hydroxyhenicosan-2-one?
21-hydroxyhenicosan-2-one has a molecular weight of 326.57 g/mol, XLogP of 6.59, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21-hydroxyhenicosan-2-one is sourced from PubChem (CID 153324955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).