2-ethyl-2-hydroxy-3,4-dioxobutanoic acid

C6H8O5 — CID 174981492

IUPAC2-ethyl-2-hydroxy-3,4-dioxobutanoic acid
SMILESCCC(O)(C(=O)O)C(=O)C=O
InChIInChI=1S/C6H8O5/c1-2-6(11,5(9)10)4(8)3-7/h3,11H,2H2,1H3,(H,9,10)
InChIKeyVXQRLQGIVSZZGH-UHFFFAOYSA-N
MW160.12 g/mol
LogP-1.02
Rot. Bonds4

About 2-ethyl-2-hydroxy-3,4-dioxobutanoic acid

2-ethyl-2-hydroxy-3,4-dioxobutanoic acid (PubChem CID 174981492) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is 2-ethyl-2-hydroxy-3,4-dioxobutanoic acid.

Molecular Properties

Compound Name2-ethyl-2-hydroxy-3,4-dioxobutanoic acid
PubChem CID174981492
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name2-ethyl-2-hydroxy-3,4-dioxobutanoic acid
SMILESCCC(O)(C(=O)O)C(=O)C=O
InChIInChI=1S/C6H8O5/c1-2-6(11,5(9)10)4(8)3-7/h3,11H,2H2,1H3,(H,9,10)
InChIKeyVXQRLQGIVSZZGH-UHFFFAOYSA-N
XLogP-1.02
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2,3-dihydroxy-4-methylpent-3-enoic acid
CID 174527382
4-amino-2-ethyl-2-hydroxy-3-oxobutanoic acid
CID 87110855
4-amino-2-ethyl-2-hydroxy-3-oxobutanoic acid;azane
CID 173280031
2-ethyl-2-hydroxy-3,3-dimethylbutanoic acid
CID 83694809
2,3-diethyl-2,3-dihydroxybutanedioic acid;propan-2-ol
CID 134329051
2,2,3,3-tetraethylbutanedioic acid
CID 23424098
bis(2-ethyl-2-hydroxybutanoic acid);oxochromium
CID 10991103
CID 161277125
CID 161277125
2-ethyl-2-hydroxyhexanoic acid
CID 20700530
2-ethyl-2-formamidobutanoic acid
CID 63689307
2-amino-4-methyl-2-oxaldehydoylpentanoic acid
CID 175537658
3-hydroxy-3,3-dimethoxy-2-oxopropanal
CID 88807030

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-hydroxy-3,4-dioxobutanoic acid?
The IUPAC name of 2-ethyl-2-hydroxy-3,4-dioxobutanoic acid (CID 174981492) is 2-ethyl-2-hydroxy-3,4-dioxobutanoic acid.
What is the SMILES notation for 2-ethyl-2-hydroxy-3,4-dioxobutanoic acid?
The canonical SMILES for 2-ethyl-2-hydroxy-3,4-dioxobutanoic acid is CCC(O)(C(=O)O)C(=O)C=O.
What is the InChIKey of 2-ethyl-2-hydroxy-3,4-dioxobutanoic acid?
The InChIKey is VXQRLQGIVSZZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5/c1-2-6(11,5(9)10)4(8)3-7/h3,11H,2H2,1H3,(H,9,10).
What are the key properties of 2-ethyl-2-hydroxy-3,4-dioxobutanoic acid?
2-ethyl-2-hydroxy-3,4-dioxobutanoic acid has a molecular weight of 160.12 g/mol, XLogP of -1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-hydroxy-3,4-dioxobutanoic acid is sourced from PubChem (CID 174981492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).