3-hydroxy-4-icosoxy-4-oxobutanoic acid

C24H46O5 — CID 150309299

IUPAC3-hydroxy-4-icosoxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C(O)CC(=O)O
InChIInChI=1S/C24H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-24(28)22(25)21-23(26)27/h22,25H,2-21H2,1H3,(H,26,27)
InChIKeyGLGVRIAPRQWQHH-UHFFFAOYSA-N
MW414.63 g/mol
LogP6.41
Rot. Bonds22

About 3-hydroxy-4-icosoxy-4-oxobutanoic acid

3-hydroxy-4-icosoxy-4-oxobutanoic acid (PubChem CID 150309299) has the molecular formula C24H46O5 and a molecular weight of 414.63 g/mol. Its IUPAC name is 3-hydroxy-4-icosoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-icosoxy-4-oxobutanoic acid
PubChem CID150309299
Molecular FormulaC24H46O5
Molecular Weight414.63 g/mol
Exact Mass414.33
IUPAC Name3-hydroxy-4-icosoxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C(O)CC(=O)O
InChIInChI=1S/C24H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-24(28)22(25)21-23(26)27/h22,25H,2-21H2,1H3,(H,26,27)
InChIKeyGLGVRIAPRQWQHH-UHFFFAOYSA-N
XLogP6.41
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-octadecoxy-4-sulfanylidenebutanoic acid
CID 88605693
octadecyl 2-hydroxydocosanoate
CID 22753830
octacosyl 2-hydroxyoctadecanoate
CID 152554946
tetradecyl 2,3-dihydroxypropanoate
CID 23624049
tridecyl 2,3-dihydroxypropanoate
CID 141488973
hexyl 2-hydroxyhexanoate;hydrochloride
CID 174906603
3-decoxycarbonyl-4-methylpentanoic acid
CID 134555211
1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
CID 87357660
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
5-hydroxyoctacosyl 2-hydroxyoctadecanoate
CID 160811798
3-bromo-4-oxo-4-pentoxybutanoic acid
CID 59549468

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-icosoxy-4-oxobutanoic acid?
The IUPAC name of 3-hydroxy-4-icosoxy-4-oxobutanoic acid (CID 150309299) is 3-hydroxy-4-icosoxy-4-oxobutanoic acid.
What is the SMILES notation for 3-hydroxy-4-icosoxy-4-oxobutanoic acid?
The canonical SMILES for 3-hydroxy-4-icosoxy-4-oxobutanoic acid is CCCCCCCCCCCCCCCCCCCCOC(=O)C(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-icosoxy-4-oxobutanoic acid?
The InChIKey is GLGVRIAPRQWQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-24(28)22(25)21-23(26)27/h22,25H,2-21H2,1H3,(H,26,27).
What are the key properties of 3-hydroxy-4-icosoxy-4-oxobutanoic acid?
3-hydroxy-4-icosoxy-4-oxobutanoic acid has a molecular weight of 414.63 g/mol, XLogP of 6.41, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-icosoxy-4-oxobutanoic acid is sourced from PubChem (CID 150309299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).