2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid

C10H16O7 — CID 175499703

IUPAC2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid
SMILESCCOC(=O)CC(C)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H16O7/c1-3-17-8(13)4-6(2)10(16,9(14)15)5-7(11)12/h6,16H,3-5H2,1-2H3,(H,11,12)(H,14,15)
InChIKeyBCTVZESFLOIDLP-UHFFFAOYSA-N
MW248.23 g/mol
LogP-0.13
Rot. Bonds7

About 2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid

2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid (PubChem CID 175499703) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid
PubChem CID175499703
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Name2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid
SMILESCCOC(=O)CC(C)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H16O7/c1-3-17-8(13)4-6(2)10(16,9(14)15)5-7(11)12/h6,16H,3-5H2,1-2H3,(H,11,12)(H,14,15)
InChIKeyBCTVZESFLOIDLP-UHFFFAOYSA-N
XLogP-0.13
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175499793
5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid
CID 174429629
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
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 56606822
6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246
2-hydroxybutane-1,2,3-tricarboxylic acid
CID 160778826
4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
CID 87337865
2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 88522773
propane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 129217962
2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
CID 174526712

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid?
The IUPAC name of 2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid (CID 175499703) is 2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid?
The canonical SMILES for 2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid is CCOC(=O)CC(C)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid?
The InChIKey is BCTVZESFLOIDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O7/c1-3-17-8(13)4-6(2)10(16,9(14)15)5-7(11)12/h6,16H,3-5H2,1-2H3,(H,11,12)(H,14,15).
What are the key properties of 2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid?
2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid has a molecular weight of 248.23 g/mol, XLogP of -0.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid is sourced from PubChem (CID 175499703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).