3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid

C27H50O9 — CID 87187841

IUPAC3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCC(CC(O)CO)(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C27H50O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(24(32)33,19-22(29)21-28)27(36,25(34)35)20-23(30)31/h22,28-29,36H,2-21H2,1H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeyOHTCMJHCZIHZTR-UHFFFAOYSA-N
MW518.69 g/mol
LogP4.74
Rot. Bonds25

About 3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid

3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid (PubChem CID 87187841) has the molecular formula C27H50O9 and a molecular weight of 518.69 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid
PubChem CID87187841
Molecular FormulaC27H50O9
Molecular Weight518.69 g/mol
Exact Mass518.35
IUPAC Name3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCC(CC(O)CO)(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C27H50O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(24(32)33,19-22(29)21-28)27(36,25(34)35)20-23(30)31/h22,28-29,36H,2-21H2,1H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeyOHTCMJHCZIHZTR-UHFFFAOYSA-N
XLogP4.74
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 54.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
CID 87241383
2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid
CID 88541344
4-hexyl-4-methylundecane-1,2-diol
CID 139372551
2-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid
CID 90097816
3-hexanoyl-2-hydroxyheptadecane-1,2,3-tricarboxylic acid
CID 88541516
2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid
CID 23115187
2,3-dihexyl-2,3-dihydroxybutanedioic acid
CID 18506288
2,3-dihydroxy-2,3-dioctadecylbutanedioic acid
CID 87193003
bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);bis(propan-2-ol);zirconium
CID 173047546
heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 87105338
decanoic acid;4,4-dimethylpentane-1,2-diol
CID 162197076
2-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid
CID 87446563

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid?
The IUPAC name of 3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid (CID 87187841) is 3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid?
The canonical SMILES for 3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid is CCCCCCCCCCCCCCCCCCC(CC(O)CO)(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid?
The InChIKey is OHTCMJHCZIHZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(24(32)33,19-22(29)21-28)27(36,25(34)35)20-23(30)31/h22,28-29,36H,2-21H2,1H3,(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid?
3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid has a molecular weight of 518.69 g/mol, XLogP of 4.74, 25 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87187841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).