2,3-dihydroxyhenicosan-4-one

C21H42O3 — CID 57357864

IUPAC2,3-dihydroxyhenicosan-4-one
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)C(C)O
InChIInChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(24)19(2)22/h19,21-22,24H,3-18H2,1-2H3
InChIKeyMNODTZVIGVNIGE-UHFFFAOYSA-N
MW342.56 g/mol
LogP5.56
Rot. Bonds18

About 2,3-dihydroxyhenicosan-4-one

2,3-dihydroxyhenicosan-4-one (PubChem CID 57357864) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 2,3-dihydroxyhenicosan-4-one.

Molecular Properties

Compound Name2,3-dihydroxyhenicosan-4-one
PubChem CID57357864
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name2,3-dihydroxyhenicosan-4-one
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)C(C)O
InChIInChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(24)19(2)22/h19,21-22,24H,3-18H2,1-2H3
InChIKeyMNODTZVIGVNIGE-UHFFFAOYSA-N
XLogP5.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-2-octanone
CID 6428543
1-Hydroxy-3-nonanone
CID 5362570
2-Hydroxyhexadecanoic acid
CID 92836
2-Hydroxystearic acid
CID 69417
(S)-3-hydroxytridecan-4-one
CID 24892809
2S-hydroxypalmitic acid
CID 12575964
(S)-2-hydroxystearic acid
CID 439887
2-Hydroxyhexadecanal
CID 18987871
2-Hydroxytetracosanoic acid
CID 102430
(2R)-2-hydroxyoctadecanoic acid
CID 439885
3-Hydroxytridecan-4-one
CID 53262910
1-Hydroxydecan-3-one
CID 105510

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxyhenicosan-4-one?
The IUPAC name of 2,3-dihydroxyhenicosan-4-one (CID 57357864) is 2,3-dihydroxyhenicosan-4-one.
What is the SMILES notation for 2,3-dihydroxyhenicosan-4-one?
The canonical SMILES for 2,3-dihydroxyhenicosan-4-one is CCCCCCCCCCCCCCCCCC(=O)C(O)C(C)O.
What is the InChIKey of 2,3-dihydroxyhenicosan-4-one?
The InChIKey is MNODTZVIGVNIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(24)19(2)22/h19,21-22,24H,3-18H2,1-2H3.
What are the key properties of 2,3-dihydroxyhenicosan-4-one?
2,3-dihydroxyhenicosan-4-one has a molecular weight of 342.56 g/mol, XLogP of 5.56, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxyhenicosan-4-one is sourced from PubChem (CID 57357864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).