2-ethenoxyethyl 3-oxobutanoate

C8H12O4 — CID 23370733

IUPAC2-ethenoxyethyl 3-oxobutanoate
SMILESC=COCCOC(=O)CC(C)=O
InChIInChI=1S/C8H12O4/c1-3-11-4-5-12-8(10)6-7(2)9/h3H,1,4-6H2,2H3
InChIKeyFVAKYJXOKAKNIA-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds6

About 2-ethenoxyethyl 3-oxobutanoate

2-ethenoxyethyl 3-oxobutanoate (PubChem CID 23370733) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-ethenoxyethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-ethenoxyethyl 3-oxobutanoate
PubChem CID23370733
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-ethenoxyethyl 3-oxobutanoate
SMILESC=COCCOC(=O)CC(C)=O
InChIInChI=1S/C8H12O4/c1-3-11-4-5-12-8(10)6-7(2)9/h3H,1,4-6H2,2H3
InChIKeyFVAKYJXOKAKNIA-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethenoxyethyl 3-oxobutanoate?
The IUPAC name of 2-ethenoxyethyl 3-oxobutanoate (CID 23370733) is 2-ethenoxyethyl 3-oxobutanoate.
What is the SMILES notation for 2-ethenoxyethyl 3-oxobutanoate?
The canonical SMILES for 2-ethenoxyethyl 3-oxobutanoate is C=COCCOC(=O)CC(C)=O.
What is the InChIKey of 2-ethenoxyethyl 3-oxobutanoate?
The InChIKey is FVAKYJXOKAKNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-11-4-5-12-8(10)6-7(2)9/h3H,1,4-6H2,2H3.
What are the key properties of 2-ethenoxyethyl 3-oxobutanoate?
2-ethenoxyethyl 3-oxobutanoate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenoxyethyl 3-oxobutanoate is sourced from PubChem (CID 23370733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).