1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one

C27H54O4 — CID 139653095

IUPAC1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(O)(CO)CO
InChIInChI=1S/C27H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(30)27(31,24-28)25-29/h28-29,31H,2-25H2,1H3
InChIKeyDCCCJLCOBQKFCG-UHFFFAOYSA-N
MW442.73 g/mol
LogP6.87
Rot. Bonds25

About 1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one

1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one (PubChem CID 139653095) has the molecular formula C27H54O4 and a molecular weight of 442.73 g/mol. Its IUPAC name is 1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one.

Molecular Properties

Compound Name1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one
PubChem CID139653095
Molecular FormulaC27H54O4
Molecular Weight442.73 g/mol
Exact Mass442.40
IUPAC Name1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(O)(CO)CO
InChIInChI=1S/C27H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(30)27(31,24-28)25-29/h28-29,31H,2-25H2,1H3
InChIKeyDCCCJLCOBQKFCG-UHFFFAOYSA-N
XLogP6.87
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 56.87
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

15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
3-ethyl-3-hydroxydecan-4-one
CID 103446891
8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione
CID 87496374
11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione
CID 87559489
16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione
CID 87535938
11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione
CID 174201992
16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione
CID 18699644
19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione
CID 87339005
19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione
CID 87097637
(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid
CID 139659020
3,3,5-trihydroxy-5-(hydroxymethyl)tricosane-4,6-dione
CID 141156750
9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione
CID 88609250

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one?
The IUPAC name of 1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one (CID 139653095) is 1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one.
What is the SMILES notation for 1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one?
The canonical SMILES for 1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one is CCCCCCCCCCCCCCCCCCCCCCCC(=O)C(O)(CO)CO.
What is the InChIKey of 1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one?
The InChIKey is DCCCJLCOBQKFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(30)27(31,24-28)25-29/h28-29,31H,2-25H2,1H3.
What are the key properties of 1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one?
1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one has a molecular weight of 442.73 g/mol, XLogP of 6.87, 25 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one is sourced from PubChem (CID 139653095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).