2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol

C14H26O10 — CID 88670105

IUPAC2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol
SMILESCCCCCC(O)(O)O.CCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O7.C6H14O3/c1-2-15-6(11)4-8(14,7(12)13)3-5(9)10;1-2-3-4-5-6(7,8)9/h14H,2-4H2,1H3,(H,9,10)(H,12,13);7-9H,2-5H2,1H3
InChIKeyAWNDKTHESILPAH-UHFFFAOYSA-N
MW354.35 g/mol
LogP-0.57
Rot. Bonds10

About 2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol

2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol (PubChem CID 88670105) has the molecular formula C14H26O10 and a molecular weight of 354.35 g/mol. Its IUPAC name is 2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol.

Molecular Properties

Compound Name2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol
PubChem CID88670105
Molecular FormulaC14H26O10
Molecular Weight354.35 g/mol
Exact Mass354.15
IUPAC Name2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol
SMILESCCCCCC(O)(O)O.CCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O7.C6H14O3/c1-2-15-6(11)4-8(14,7(12)13)3-5(9)10;1-2-3-4-5-6(7,8)9/h14H,2-4H2,1H3,(H,9,10)(H,12,13);7-9H,2-5H2,1H3
InChIKeyAWNDKTHESILPAH-UHFFFAOYSA-N
XLogP-0.57
TPSA181.82 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.35
LogP ≤ 5-0.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
CID 87337865
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid
CID 121437405
2-hydroxy-2-icosylbutanedioic acid
CID 18762279
tris(2-(2-aminooxy-2-oxoethyl)-2-hydroxybutanedioic acid);octadecanoic acid
CID 173247388
dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175125683
2-hydroxy-2-[2-(3-hydroxyoctoxy)-2-oxoethyl]butanedioic acid
CID 90961121
2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 58501610

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol?
The IUPAC name of 2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol (CID 88670105) is 2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol.
What is the SMILES notation for 2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol?
The canonical SMILES for 2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol is CCCCCC(O)(O)O.CCOC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol?
The InChIKey is AWNDKTHESILPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O7.C6H14O3/c1-2-15-6(11)4-8(14,7(12)13)3-5(9)10;1-2-3-4-5-6(7,8)9/h14H,2-4H2,1H3,(H,9,10)(H,12,13);7-9H,2-5H2,1H3.
What are the key properties of 2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol?
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol has a molecular weight of 354.35 g/mol, XLogP of -0.57, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol is sourced from PubChem (CID 88670105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).