diethyl 2-hydroxybutanedioate;oxalic acid

C10H16O9 — CID 162333758

IUPACdiethyl 2-hydroxybutanedioate;oxalic acid
SMILESCCOC(=O)CC(O)C(=O)OCC.O=C(O)C(=O)O
InChIInChI=1S/C8H14O5.C2H2O4/c1-3-12-7(10)5-6(9)8(11)13-4-2;3-1(4)2(5)6/h6,9H,3-5H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIXRUSBXJQXBDBY-UHFFFAOYSA-N
MW280.23 g/mol
LogP-0.98
Rot. Bonds5

About diethyl 2-hydroxybutanedioate;oxalic acid

diethyl 2-hydroxybutanedioate;oxalic acid (PubChem CID 162333758) has the molecular formula C10H16O9 and a molecular weight of 280.23 g/mol. Its IUPAC name is diethyl 2-hydroxybutanedioate;oxalic acid.

Molecular Properties

Compound Namediethyl 2-hydroxybutanedioate;oxalic acid
PubChem CID162333758
Molecular FormulaC10H16O9
Molecular Weight280.23 g/mol
Exact Mass280.08
IUPAC Namediethyl 2-hydroxybutanedioate;oxalic acid
SMILESCCOC(=O)CC(O)C(=O)OCC.O=C(O)C(=O)O
InChIInChI=1S/C8H14O5.C2H2O4/c1-3-12-7(10)5-6(9)8(11)13-4-2;3-1(4)2(5)6/h6,9H,3-5H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIXRUSBXJQXBDBY-UHFFFAOYSA-N
XLogP-0.98
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-hydroxybutanedioate;diethyl propanedioate
CID 174923020
ethyl 2-hydroxybutanoate
CID 521365
1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
CID 87357660
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246
4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid
CID 162441222
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate
CID 174961620
diethyl 2-ethyl-3-methylpentanedioate
CID 13403909
(Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid
CID 175499778
diethyl 3-hydroxy-2-methylpentanedioate
CID 22022909
diethyl (2S)-2-bromobutanedioate
CID 10422366

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hydroxybutanedioate;oxalic acid?
The IUPAC name of diethyl 2-hydroxybutanedioate;oxalic acid (CID 162333758) is diethyl 2-hydroxybutanedioate;oxalic acid.
What is the SMILES notation for diethyl 2-hydroxybutanedioate;oxalic acid?
The canonical SMILES for diethyl 2-hydroxybutanedioate;oxalic acid is CCOC(=O)CC(O)C(=O)OCC.O=C(O)C(=O)O.
What is the InChIKey of diethyl 2-hydroxybutanedioate;oxalic acid?
The InChIKey is IXRUSBXJQXBDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5.C2H2O4/c1-3-12-7(10)5-6(9)8(11)13-4-2;3-1(4)2(5)6/h6,9H,3-5H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of diethyl 2-hydroxybutanedioate;oxalic acid?
diethyl 2-hydroxybutanedioate;oxalic acid has a molecular weight of 280.23 g/mol, XLogP of -0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hydroxybutanedioate;oxalic acid is sourced from PubChem (CID 162333758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).