2-(2-ethenoxyethyl)-3-oxobutanoic acid

C8H12O4 — CID 59550015

IUPAC2-(2-ethenoxyethyl)-3-oxobutanoic acid
SMILESC=COCCC(C(C)=O)C(=O)O
InChIInChI=1S/C8H12O4/c1-3-12-5-4-7(6(2)9)8(10)11/h3,7H,1,4-5H2,2H3,(H,10,11)
InChIKeySNRDTDVCUQTPEH-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.83
Rot. Bonds6

About 2-(2-ethenoxyethyl)-3-oxobutanoic acid

2-(2-ethenoxyethyl)-3-oxobutanoic acid (PubChem CID 59550015) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-(2-ethenoxyethyl)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-ethenoxyethyl)-3-oxobutanoic acid
PubChem CID59550015
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-(2-ethenoxyethyl)-3-oxobutanoic acid
SMILESC=COCCC(C(C)=O)C(=O)O
InChIInChI=1S/C8H12O4/c1-3-12-5-4-7(6(2)9)8(10)11/h3,7H,1,4-5H2,2H3,(H,10,11)
InChIKeySNRDTDVCUQTPEH-UHFFFAOYSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethenoxyethyl)-3-oxobutanoic acid?
The IUPAC name of 2-(2-ethenoxyethyl)-3-oxobutanoic acid (CID 59550015) is 2-(2-ethenoxyethyl)-3-oxobutanoic acid.
What is the SMILES notation for 2-(2-ethenoxyethyl)-3-oxobutanoic acid?
The canonical SMILES for 2-(2-ethenoxyethyl)-3-oxobutanoic acid is C=COCCC(C(C)=O)C(=O)O.
What is the InChIKey of 2-(2-ethenoxyethyl)-3-oxobutanoic acid?
The InChIKey is SNRDTDVCUQTPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-12-5-4-7(6(2)9)8(10)11/h3,7H,1,4-5H2,2H3,(H,10,11).
What are the key properties of 2-(2-ethenoxyethyl)-3-oxobutanoic acid?
2-(2-ethenoxyethyl)-3-oxobutanoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethenoxyethyl)-3-oxobutanoic acid is sourced from PubChem (CID 59550015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).