4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid

C39H74O7 — CID 88540843

IUPAC4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C39H74O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34(36(37(42)43)39(46,38(44)45)33-35(40)41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,36,46H,3-33H2,1-2H3,(H,40,41)(H,42,43)(H,44,45)
InChIKeyDDCYOVAZVMVFOL-UHFFFAOYSA-N
MW655.01 g/mol
LogP11.34
Rot. Bonds36

About 4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid

4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid (PubChem CID 88540843) has the molecular formula C39H74O7 and a molecular weight of 655.01 g/mol. Its IUPAC name is 4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid
PubChem CID88540843
Molecular FormulaC39H74O7
Molecular Weight655.01 g/mol
Exact Mass654.54
IUPAC Name4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C39H74O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34(36(37(42)43)39(46,38(44)45)33-35(40)41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,36,46H,3-33H2,1-2H3,(H,40,41)(H,42,43)(H,44,45)
InChIKeyDDCYOVAZVMVFOL-UHFFFAOYSA-N
XLogP11.34
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.01
LogP ≤ 511.34
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-hydroxy-4-octanoyltricosane-1,2,3-tricarboxylic acid
CID 88540980
2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
2-hydroxy-2-octan-3-ylbutanedioic acid
CID 174589839
2-ethyl-2-hydroxy-3-tridecylbutanedioic acid
CID 151671490
2-octadecan-9-ylhexadecanoic acid
CID 87963385
2-icosan-9-ylhexadecanoic acid
CID 87113563
2-decyl-3-hexyldodecanoic acid
CID 23064818
3-hexadecyl-2-tetradecylicosanoic acid
CID 87374965
2-octadecan-7-ylhexadecanoic acid
CID 57023250
(E)-2-hydroxynonadec-4-ene-1,2,3-tricarboxylic acid
CID 10621731
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992

Frequently Asked Questions

What is the IUPAC name of 4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid?
The IUPAC name of 4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid (CID 88540843) is 4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid?
The InChIKey is DDCYOVAZVMVFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34(36(37(42)43)39(46,38(44)45)33-35(40)41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,36,46H,3-33H2,1-2H3,(H,40,41)(H,42,43)(H,44,45).
What are the key properties of 4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid?
4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid has a molecular weight of 655.01 g/mol, XLogP of 11.34, 36 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 88540843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).