1,2,4-trihydroxyhenicosan-3-one

C21H42O4 — CID 54500779

IUPAC1,2,4-trihydroxyhenicosan-3-one
SMILESCCCCCCCCCCCCCCCCCC(O)C(=O)C(O)CO
InChIInChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(25)20(24)18-22/h19-20,22-24H,2-18H2,1H3
InChIKeyYCGPSUDZXKSGLQ-UHFFFAOYSA-N
MW358.56 g/mol
LogP4.53
Rot. Bonds19

About 1,2,4-trihydroxyhenicosan-3-one

1,2,4-trihydroxyhenicosan-3-one (PubChem CID 54500779) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is 1,2,4-trihydroxyhenicosan-3-one.

Molecular Properties

Compound Name1,2,4-trihydroxyhenicosan-3-one
PubChem CID54500779
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Name1,2,4-trihydroxyhenicosan-3-one
SMILESCCCCCCCCCCCCCCCCCC(O)C(=O)C(O)CO
InChIInChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(25)20(24)18-22/h19-20,22-24H,2-18H2,1H3
InChIKeyYCGPSUDZXKSGLQ-UHFFFAOYSA-N
XLogP4.53
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Glyceryl 3-oxotetradecanoate
CID 57347404
Glyceryl 3-oxohexadecanoate
CID 133082060
Glyceryl lactostearate
CID 102610
2,3-Dihydroxyoctadecanoic acid
CID 522305
8-Hydroxy-6-heneicosanone
CID 131751836
Octadecanoic acid, trihydroxy-
CID 147011
Succistearin
CID 57357863
n-Butyl-DPD
CID 25023205
(2S)-1,2-dihydroxydecane-3,4-dione
CID 25023206
(2S)-1,2-dihydroxyundecane-3,4-dione
CID 45267702
(2S)-1,2-dihydroxynonane-3,4-dione
CID 45267703
Dipalmitoylglycerol
CID 18763824

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trihydroxyhenicosan-3-one?
The IUPAC name of 1,2,4-trihydroxyhenicosan-3-one (CID 54500779) is 1,2,4-trihydroxyhenicosan-3-one.
What is the SMILES notation for 1,2,4-trihydroxyhenicosan-3-one?
The canonical SMILES for 1,2,4-trihydroxyhenicosan-3-one is CCCCCCCCCCCCCCCCCC(O)C(=O)C(O)CO.
What is the InChIKey of 1,2,4-trihydroxyhenicosan-3-one?
The InChIKey is YCGPSUDZXKSGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(25)20(24)18-22/h19-20,22-24H,2-18H2,1H3.
What are the key properties of 1,2,4-trihydroxyhenicosan-3-one?
1,2,4-trihydroxyhenicosan-3-one has a molecular weight of 358.56 g/mol, XLogP of 4.53, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trihydroxyhenicosan-3-one is sourced from PubChem (CID 54500779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).