2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid

C32H60O7 — CID 175138993

IUPAC2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C32H60O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-39-30(35)28-32(38,31(36)37)27-29(33)34/h38H,2-28H2,1H3,(H,33,34)(H,36,37)
InChIKeyCWMZJRZADQFADP-UHFFFAOYSA-N
MW556.83 g/mol
LogP8.59
Rot. Bonds30

About 2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid

2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid (PubChem CID 175138993) has the molecular formula C32H60O7 and a molecular weight of 556.83 g/mol. Its IUPAC name is 2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
PubChem CID175138993
Molecular FormulaC32H60O7
Molecular Weight556.83 g/mol
Exact Mass556.43
IUPAC Name2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C32H60O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-39-30(35)28-32(38,31(36)37)27-29(33)34/h38H,2-28H2,1H3,(H,33,34)(H,36,37)
InChIKeyCWMZJRZADQFADP-UHFFFAOYSA-N
XLogP8.59
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.83
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175125683
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
CID 151183118
2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 167434714
2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid
CID 121388050
2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid
CID 139710247
butan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate
CID 160586008
2-(2-dodecoxy-2-oxoethyl)-4-ethylperoxy-2-hydroxy-4-oxobutanoic acid
CID 87408564

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid?
The IUPAC name of 2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid (CID 175138993) is 2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid?
The canonical SMILES for 2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid?
The InChIKey is CWMZJRZADQFADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-39-30(35)28-32(38,31(36)37)27-29(33)34/h38H,2-28H2,1H3,(H,33,34)(H,36,37).
What are the key properties of 2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid?
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid has a molecular weight of 556.83 g/mol, XLogP of 8.59, 30 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid is sourced from PubChem (CID 175138993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).