2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid

C14H24O8 — CID 57107396

IUPAC2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid
SMILESCCOC(=O)CC(O)(CC(=O)OCCCCCCO)C(=O)O
InChIInChI=1S/C14H24O8/c1-2-21-11(16)9-14(20,13(18)19)10-12(17)22-8-6-4-3-5-7-15/h15,20H,2-10H2,1H3,(H,18,19)
InChIKeyKHEDNALXYLMENK-UHFFFAOYSA-N
MW320.34 g/mol
LogP0.24
Rot. Bonds12

About 2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid

2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid (PubChem CID 57107396) has the molecular formula C14H24O8 and a molecular weight of 320.34 g/mol. Its IUPAC name is 2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid
PubChem CID57107396
Molecular FormulaC14H24O8
Molecular Weight320.34 g/mol
Exact Mass320.15
IUPAC Name2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid
SMILESCCOC(=O)CC(O)(CC(=O)OCCCCCCO)C(=O)O
InChIInChI=1S/C14H24O8/c1-2-21-11(16)9-14(20,13(18)19)10-12(17)22-8-6-4-3-5-7-15/h15,20H,2-10H2,1H3,(H,18,19)
InChIKeyKHEDNALXYLMENK-UHFFFAOYSA-N
XLogP0.24
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid
CID 87726394
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
CID 87337865
2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
CID 151183118
2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid
CID 54268654
2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965
(12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate
CID 135019487
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
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-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid?
The IUPAC name of 2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid (CID 57107396) is 2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid.
What is the SMILES notation for 2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid?
The canonical SMILES for 2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid is CCOC(=O)CC(O)(CC(=O)OCCCCCCO)C(=O)O.
What is the InChIKey of 2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid?
The InChIKey is KHEDNALXYLMENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O8/c1-2-21-11(16)9-14(20,13(18)19)10-12(17)22-8-6-4-3-5-7-15/h15,20H,2-10H2,1H3,(H,18,19).
What are the key properties of 2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid?
2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid has a molecular weight of 320.34 g/mol, XLogP of 0.24, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid is sourced from PubChem (CID 57107396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).