2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid

C12H18O8 — CID 87570353

IUPAC2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCC(C)(C)CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H18O8/c1-11(2,3)5-8(15)20-9(16)6-12(19,10(17)18)4-7(13)14/h19H,4-6H2,1-3H3,(H,13,14)(H,17,18)
InChIKeyBNUYVQDWCSRLIY-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.17
Rot. Bonds6

About 2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 87570353) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is 2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID87570353
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCC(C)(C)CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H18O8/c1-11(2,3)5-8(15)20-9(16)6-12(19,10(17)18)4-7(13)14/h19H,4-6H2,1-3H3,(H,13,14)(H,17,18)
InChIKeyBNUYVQDWCSRLIY-UHFFFAOYSA-N
XLogP0.17
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
potassium;2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;gold;hydride
CID 174888423
magnesium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 173155147
tris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 87570352
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
2-hydroxypropane-1,2,3-tricarboxylic acid;lanthanum(3+);trichloride
CID 161178023
sodium;2-[2-(2,2-diethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
CID 174761815
2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid
CID 162079529
2-[2-(3-carboxybut-3-enoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 88838111
sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 174833504
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
trisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate
CID 173236305

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid (CID 87570353) is 2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid is CC(C)(C)CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is BNUYVQDWCSRLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8/c1-11(2,3)5-8(15)20-9(16)6-12(19,10(17)18)4-7(13)14/h19H,4-6H2,1-3H3,(H,13,14)(H,17,18).
What are the key properties of 2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 290.27 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 87570353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).