2-hydroxyhenicosane-1,2,3-tricarboxylic acid

C24H44O7 — CID 54574275

IUPAC2-hydroxyhenicosane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(27)28)24(31,23(29)30)19-21(25)26/h20,31H,2-19H2,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyZZLKYJYEBROPHH-UHFFFAOYSA-N
MW444.61 g/mol
LogP5.63
Rot. Bonds22

About 2-hydroxyhenicosane-1,2,3-tricarboxylic acid

2-hydroxyhenicosane-1,2,3-tricarboxylic acid (PubChem CID 54574275) has the molecular formula C24H44O7 and a molecular weight of 444.61 g/mol. Its IUPAC name is 2-hydroxyhenicosane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxyhenicosane-1,2,3-tricarboxylic acid
PubChem CID54574275
Molecular FormulaC24H44O7
Molecular Weight444.61 g/mol
Exact Mass444.31
IUPAC Name2-hydroxyhenicosane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(27)28)24(31,23(29)30)19-21(25)26/h20,31H,2-19H2,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyZZLKYJYEBROPHH-UHFFFAOYSA-N
XLogP5.63
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-hydroxy-3-tridecylbutanedioic acid
CID 151671490
2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid
CID 171342773
4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid
CID 88540843
2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid
CID 121388031
2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387962
3,3-dimethyl-2-nonylpentanedioic acid
CID 87252473
2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid
CID 87176796
2-hydroxy-2-octan-3-ylbutanedioic acid
CID 174589839
2,3-dibutyl-2-hydroxybutanedioic acid
CID 18463835
2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387858

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyhenicosane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxyhenicosane-1,2,3-tricarboxylic acid (CID 54574275) is 2-hydroxyhenicosane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxyhenicosane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxyhenicosane-1,2,3-tricarboxylic acid is CCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxyhenicosane-1,2,3-tricarboxylic acid?
The InChIKey is ZZLKYJYEBROPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(27)28)24(31,23(29)30)19-21(25)26/h20,31H,2-19H2,1H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-hydroxyhenicosane-1,2,3-tricarboxylic acid?
2-hydroxyhenicosane-1,2,3-tricarboxylic acid has a molecular weight of 444.61 g/mol, XLogP of 5.63, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyhenicosane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 54574275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).