diethyl 2-hydroxybutanedioate;diethyl propanedioate

C15H26O9 — CID 174923020

IUPACdiethyl 2-hydroxybutanedioate;diethyl propanedioate
SMILESCCOC(=O)CC(=O)OCC.CCOC(=O)CC(O)C(=O)OCC
InChIInChI=1S/C8H14O5.C7H12O4/c1-3-12-7(10)5-6(9)8(11)13-4-2;1-3-10-6(8)5-7(9)11-4-2/h6,9H,3-5H2,1-2H3;3-5H2,1-2H3
InChIKeyCORJFVXDTMZUHR-UHFFFAOYSA-N
MW350.36 g/mol
LogP0.37
Rot. Bonds9

About diethyl 2-hydroxybutanedioate;diethyl propanedioate

diethyl 2-hydroxybutanedioate;diethyl propanedioate (PubChem CID 174923020) has the molecular formula C15H26O9 and a molecular weight of 350.36 g/mol. Its IUPAC name is diethyl 2-hydroxybutanedioate;diethyl propanedioate.

Molecular Properties

Compound Namediethyl 2-hydroxybutanedioate;diethyl propanedioate
PubChem CID174923020
Molecular FormulaC15H26O9
Molecular Weight350.36 g/mol
Exact Mass350.16
IUPAC Namediethyl 2-hydroxybutanedioate;diethyl propanedioate
SMILESCCOC(=O)CC(=O)OCC.CCOC(=O)CC(O)C(=O)OCC
InChIInChI=1S/C8H14O5.C7H12O4/c1-3-12-7(10)5-6(9)8(11)13-4-2;1-3-10-6(8)5-7(9)11-4-2/h6,9H,3-5H2,1-2H3;3-5H2,1-2H3
InChIKeyCORJFVXDTMZUHR-UHFFFAOYSA-N
XLogP0.37
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-hydroxybutanedioate;oxalic acid
CID 162333758
butane;diethyl propanedioate
CID 87110467
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
potassium;diethyl propanedioate;sulfanide
CID 159289328
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethyl 2-hydroxybutanoate
CID 521365
1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
CID 87357660
4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate
CID 174961620
diethyl propanedioate;3-methylpentane
CID 174912983
ethyl 3-bromo-3-oxopropanoate
CID 19802399

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hydroxybutanedioate;diethyl propanedioate?
The IUPAC name of diethyl 2-hydroxybutanedioate;diethyl propanedioate (CID 174923020) is diethyl 2-hydroxybutanedioate;diethyl propanedioate.
What is the SMILES notation for diethyl 2-hydroxybutanedioate;diethyl propanedioate?
The canonical SMILES for diethyl 2-hydroxybutanedioate;diethyl propanedioate is CCOC(=O)CC(=O)OCC.CCOC(=O)CC(O)C(=O)OCC.
What is the InChIKey of diethyl 2-hydroxybutanedioate;diethyl propanedioate?
The InChIKey is CORJFVXDTMZUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5.C7H12O4/c1-3-12-7(10)5-6(9)8(11)13-4-2;1-3-10-6(8)5-7(9)11-4-2/h6,9H,3-5H2,1-2H3;3-5H2,1-2H3.
What are the key properties of diethyl 2-hydroxybutanedioate;diethyl propanedioate?
diethyl 2-hydroxybutanedioate;diethyl propanedioate has a molecular weight of 350.36 g/mol, XLogP of 0.37, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hydroxybutanedioate;diethyl propanedioate is sourced from PubChem (CID 174923020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).