2-(1,2-dihydroxynonadecan-4-yl)propane-1,2,3-tricarboxylic acid

C25H46O8 — CID 88540832

IUPAC2-(1,2-dihydroxynonadecan-4-yl)propane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCC(CC(O)CO)C(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H46O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(16-21(27)19-26)25(24(32)33,17-22(28)29)18-23(30)31/h20-21,26-27H,2-19H2,1H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyDUBVYQQLHMXFCI-UHFFFAOYSA-N
MW474.64 g/mol
LogP4.85
Rot. Bonds23

About 2-(1,2-dihydroxynonadecan-4-yl)propane-1,2,3-tricarboxylic acid

2-(1,2-dihydroxynonadecan-4-yl)propane-1,2,3-tricarboxylic acid (PubChem CID 88540832) has the molecular formula C25H46O8 and a molecular weight of 474.64 g/mol. Its IUPAC name is 2-(1,2-dihydroxynonadecan-4-yl)propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-(1,2-dihydroxynonadecan-4-yl)propane-1,2,3-tricarboxylic acid
PubChem CID88540832
Molecular FormulaC25H46O8
Molecular Weight474.64 g/mol
Exact Mass474.32
IUPAC Name2-(1,2-dihydroxynonadecan-4-yl)propane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCC(CC(O)CO)C(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H46O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(16-21(27)19-26)25(24(32)33,17-22(28)29)18-23(30)31/h20-21,26-27H,2-19H2,1H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyDUBVYQQLHMXFCI-UHFFFAOYSA-N
XLogP4.85
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid
CID 90997561
2,3,3-triacetyl-4-(2,3-dihydroxypropyl)-2-hydroxyoctadecanoic acid
CID 87583955
2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid
CID 88540706
heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 87105338
carbonic acid;octane-1,2-diol
CID 87196944
propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid
CID 175217551
acetic acid;octane-1,2-diol
CID 71443933
decane-1,2-diol;decanoic acid
CID 174865520
2,3-dibutyl-2-octyldecanoic acid
CID 87603742
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
2-hexadecylicosanoic acid;propane-1,2,3-triol
CID 175484850
2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoyl 2-(2,3-dihydroxypropyl)dodecanoate
CID 87823806

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxynonadecan-4-yl)propane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-(1,2-dihydroxynonadecan-4-yl)propane-1,2,3-tricarboxylic acid (CID 88540832) is 2-(1,2-dihydroxynonadecan-4-yl)propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-(1,2-dihydroxynonadecan-4-yl)propane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-(1,2-dihydroxynonadecan-4-yl)propane-1,2,3-tricarboxylic acid is CCCCCCCCCCCCCCCC(CC(O)CO)C(CC(=O)O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(1,2-dihydroxynonadecan-4-yl)propane-1,2,3-tricarboxylic acid?
The InChIKey is DUBVYQQLHMXFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(16-21(27)19-26)25(24(32)33,17-22(28)29)18-23(30)31/h20-21,26-27H,2-19H2,1H3,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-(1,2-dihydroxynonadecan-4-yl)propane-1,2,3-tricarboxylic acid?
2-(1,2-dihydroxynonadecan-4-yl)propane-1,2,3-tricarboxylic acid has a molecular weight of 474.64 g/mol, XLogP of 4.85, 23 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxynonadecan-4-yl)propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 88540832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).