2-hydroxy-4-octanoyltricosane-1,2,3-tricarboxylic acid

C34H62O8 — CID 88540980

IUPAC2-hydroxy-4-octanoyltricosane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCC(C(=O)CCCCCCC)C(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C34H62O8/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-23-25-28(29(35)26-24-21-8-6-4-2)31(32(38)39)34(42,33(40)41)27-30(36)37/h28,31,42H,3-27H2,1-2H3,(H,36,37)(H,38,39)(H,40,41)
InChIKeyHQXHFLOSYOWISL-UHFFFAOYSA-N
MW598.86 g/mol
LogP8.57
Rot. Bonds31

About 2-hydroxy-4-octanoyltricosane-1,2,3-tricarboxylic acid

2-hydroxy-4-octanoyltricosane-1,2,3-tricarboxylic acid (PubChem CID 88540980) has the molecular formula C34H62O8 and a molecular weight of 598.86 g/mol. Its IUPAC name is 2-hydroxy-4-octanoyltricosane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxy-4-octanoyltricosane-1,2,3-tricarboxylic acid
PubChem CID88540980
Molecular FormulaC34H62O8
Molecular Weight598.86 g/mol
Exact Mass598.44
IUPAC Name2-hydroxy-4-octanoyltricosane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCC(C(=O)CCCCCCC)C(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C34H62O8/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-23-25-28(29(35)26-24-21-8-6-4-2)31(32(38)39)34(42,33(40)41)27-30(36)37/h28,31,42H,3-27H2,1-2H3,(H,36,37)(H,38,39)(H,40,41)
InChIKeyHQXHFLOSYOWISL-UHFFFAOYSA-N
XLogP8.57
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.86
LogP ≤ 58.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid
CID 88540843
2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
2-hydroxy-2-octan-3-ylbutanedioic acid
CID 174589839
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid
CID 121388031
2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387962
(2S)-2-amino-3-tetradecanoylpentanedioic acid
CID 166523783
2-octanoylhexadecanoic acid
CID 159011592
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2,4-dihexadecyl-3,5-dioxodocosanoic acid
CID 87909496

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-octanoyltricosane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxy-4-octanoyltricosane-1,2,3-tricarboxylic acid (CID 88540980) is 2-hydroxy-4-octanoyltricosane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxy-4-octanoyltricosane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxy-4-octanoyltricosane-1,2,3-tricarboxylic acid is CCCCCCCCCCCCCCCCCCCC(C(=O)CCCCCCC)C(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-4-octanoyltricosane-1,2,3-tricarboxylic acid?
The InChIKey is HQXHFLOSYOWISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O8/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-23-25-28(29(35)26-24-21-8-6-4-2)31(32(38)39)34(42,33(40)41)27-30(36)37/h28,31,42H,3-27H2,1-2H3,(H,36,37)(H,38,39)(H,40,41).
What are the key properties of 2-hydroxy-4-octanoyltricosane-1,2,3-tricarboxylic acid?
2-hydroxy-4-octanoyltricosane-1,2,3-tricarboxylic acid has a molecular weight of 598.86 g/mol, XLogP of 8.57, 31 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-octanoyltricosane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 88540980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).