2-(2,3-dihydroxypropyl)icosanedioic acid

C23H44O6 — CID 175059553

IUPAC2-(2,3-dihydroxypropyl)icosanedioic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCC(CC(O)CO)C(=O)O
InChIInChI=1S/C23H44O6/c24-19-21(25)18-20(23(28)29)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-22(26)27/h20-21,24-25H,1-19H2,(H,26,27)(H,28,29)
InChIKeyVZQLMCGCJKXHDO-UHFFFAOYSA-N
MW416.60 g/mol
LogP5.15
Rot. Bonds22

About 2-(2,3-dihydroxypropyl)icosanedioic acid

2-(2,3-dihydroxypropyl)icosanedioic acid (PubChem CID 175059553) has the molecular formula C23H44O6 and a molecular weight of 416.60 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)icosanedioic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)icosanedioic acid
PubChem CID175059553
Molecular FormulaC23H44O6
Molecular Weight416.60 g/mol
Exact Mass416.31
IUPAC Name2-(2,3-dihydroxypropyl)icosanedioic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCC(CC(O)CO)C(=O)O
InChIInChI=1S/C23H44O6/c24-19-21(25)18-20(23(28)29)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-22(26)27/h20-21,24-25H,1-19H2,(H,26,27)(H,28,29)
InChIKeyVZQLMCGCJKXHDO-UHFFFAOYSA-N
XLogP5.15
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 55.15
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-(2,3-dihydroxypropyl)tetradecanedioic acid
CID 175059920
2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid
CID 173315364
18,19-dihydroxynonadecanoic acid
CID 87167042
henicosane-1,11,21-tricarboxylic acid
CID 12632759
decanedioic acid;hexakis(propane-1,2,3-triol)
CID 157296752
2-(2,3-dihydroxypropyl)decanoic acid;2,3-dihydroxypropyl octanoate
CID 175690689
2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid
CID 157476858
heptane-1,2,7-tricarboxylic acid
CID 86256210
heptadecane-1,2,17-tricarboxylic acid
CID 174547232
2-ethylhexadecanedioic acid
CID 88785674
decanedioic acid;2-hydroxypropanoic acid;propane-1,2,3-triol
CID 160502483
decane-1,2-diol;decanoic acid
CID 174865520

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)icosanedioic acid?
The IUPAC name of 2-(2,3-dihydroxypropyl)icosanedioic acid (CID 175059553) is 2-(2,3-dihydroxypropyl)icosanedioic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)icosanedioic acid?
The canonical SMILES for 2-(2,3-dihydroxypropyl)icosanedioic acid is O=C(O)CCCCCCCCCCCCCCCCCC(CC(O)CO)C(=O)O.
What is the InChIKey of 2-(2,3-dihydroxypropyl)icosanedioic acid?
The InChIKey is VZQLMCGCJKXHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O6/c24-19-21(25)18-20(23(28)29)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-22(26)27/h20-21,24-25H,1-19H2,(H,26,27)(H,28,29).
What are the key properties of 2-(2,3-dihydroxypropyl)icosanedioic acid?
2-(2,3-dihydroxypropyl)icosanedioic acid has a molecular weight of 416.60 g/mol, XLogP of 5.15, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)icosanedioic acid is sourced from PubChem (CID 175059553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).