2-ethyl-2-(oxiran-2-yl)butanedioic acid

C8H12O5 — CID 160879221

IUPAC2-ethyl-2-(oxiran-2-yl)butanedioic acid
SMILESCCC(CC(=O)O)(C(=O)O)C1CO1
InChIInChI=1S/C8H12O5/c1-2-8(7(11)12,3-6(9)10)5-4-13-5/h5H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyZKVKEHQSINTTKK-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.34
Rot. Bonds5

About 2-ethyl-2-(oxiran-2-yl)butanedioic acid

2-ethyl-2-(oxiran-2-yl)butanedioic acid (PubChem CID 160879221) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 2-ethyl-2-(oxiran-2-yl)butanedioic acid.

Molecular Properties

Compound Name2-ethyl-2-(oxiran-2-yl)butanedioic acid
PubChem CID160879221
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name2-ethyl-2-(oxiran-2-yl)butanedioic acid
SMILESCCC(CC(=O)O)(C(=O)O)C1CO1
InChIInChI=1S/C8H12O5/c1-2-8(7(11)12,3-6(9)10)5-4-13-5/h5H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyZKVKEHQSINTTKK-UHFFFAOYSA-N
XLogP0.34
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-ethyl-2-hydroxybutanedioic acid
CID 5280519
3-(5-ethyl-1,3-dioxan-2-yl)-3-methylbutanoic acid
CID 142657649
2-ethyl-2-(4-ethylcyclohexyl)butanoic acid
CID 79426228
2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816
4-bromo-2-methyl-2-(oxiran-2-yl)butanoic acid
CID 87635423
3-ethyl-3-hydroxypentanoic acid
CID 11513768
bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);propanoic acid
CID 175379209
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
butanoic acid;2-methyloxirane
CID 159918705
butanedioic acid;2-methyloxirane
CID 87390185
2-(1,4-dioxan-2-ylmethylamino)-2-ethylbutanoic acid
CID 114991125
3-ethyl-3-(hydroxymethyl)pentanoic acid
CID 18509345

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(oxiran-2-yl)butanedioic acid?
The IUPAC name of 2-ethyl-2-(oxiran-2-yl)butanedioic acid (CID 160879221) is 2-ethyl-2-(oxiran-2-yl)butanedioic acid.
What is the SMILES notation for 2-ethyl-2-(oxiran-2-yl)butanedioic acid?
The canonical SMILES for 2-ethyl-2-(oxiran-2-yl)butanedioic acid is CCC(CC(=O)O)(C(=O)O)C1CO1.
What is the InChIKey of 2-ethyl-2-(oxiran-2-yl)butanedioic acid?
The InChIKey is ZKVKEHQSINTTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-2-8(7(11)12,3-6(9)10)5-4-13-5/h5H,2-4H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-ethyl-2-(oxiran-2-yl)butanedioic acid?
2-ethyl-2-(oxiran-2-yl)butanedioic acid has a molecular weight of 188.18 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(oxiran-2-yl)butanedioic acid is sourced from PubChem (CID 160879221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).