1,2,4-trihydroxypentacosan-3-one

C25H50O4 — CID 123484099

IUPAC1,2,4-trihydroxypentacosan-3-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)C(O)CO
InChIInChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(27)25(29)24(28)22-26/h23-24,26-28H,2-22H2,1H3
InChIKeyKHQHUHXMHPARLF-UHFFFAOYSA-N
MW414.67 g/mol
LogP6.09
Rot. Bonds23

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

1,2,4-trihydroxypentacosan-3-one (PubChem CID 123484099) has the molecular formula C25H50O4 and a molecular weight of 414.67 g/mol. Its IUPAC name is 1,2,4-trihydroxypentacosan-3-one.

Molecular Properties

Compound Name1,2,4-trihydroxypentacosan-3-one
PubChem CID123484099
Molecular FormulaC25H50O4
Molecular Weight414.67 g/mol
Exact Mass414.37
IUPAC Name1,2,4-trihydroxypentacosan-3-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)C(O)CO
InChIInChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(27)25(29)24(28)22-26/h23-24,26-28H,2-22H2,1H3
InChIKeyKHQHUHXMHPARLF-UHFFFAOYSA-N
XLogP6.09
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 56.09
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-trihydroxypentacosan-3-one?
The IUPAC name of 1,2,4-trihydroxypentacosan-3-one (CID 123484099) is 1,2,4-trihydroxypentacosan-3-one.
What is the SMILES notation for 1,2,4-trihydroxypentacosan-3-one?
The canonical SMILES for 1,2,4-trihydroxypentacosan-3-one is CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)C(O)CO.
What is the InChIKey of 1,2,4-trihydroxypentacosan-3-one?
The InChIKey is KHQHUHXMHPARLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(27)25(29)24(28)22-26/h23-24,26-28H,2-22H2,1H3.
What are the key properties of 1,2,4-trihydroxypentacosan-3-one?
1,2,4-trihydroxypentacosan-3-one has a molecular weight of 414.67 g/mol, XLogP of 6.09, 23 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trihydroxypentacosan-3-one is sourced from PubChem (CID 123484099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).