ethenyl 3-oxopropanoate

C5H6O3 — CID 57245020

IUPACethenyl 3-oxopropanoate
SMILESC=COC(=O)CC=O
InChIInChI=1S/C5H6O3/c1-2-8-5(7)3-4-6/h2,4H,1,3H2
InChIKeyYQQYEQZRLYXYDK-UHFFFAOYSA-N
MW114.10 g/mol
LogP0.26
Rot. Bonds3

About ethenyl 3-oxopropanoate

ethenyl 3-oxopropanoate (PubChem CID 57245020) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is ethenyl 3-oxopropanoate.

Molecular Properties

Compound Nameethenyl 3-oxopropanoate
PubChem CID57245020
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Nameethenyl 3-oxopropanoate
SMILESC=COC(=O)CC=O
InChIInChI=1S/C5H6O3/c1-2-8-5(7)3-4-6/h2,4H,1,3H2
InChIKeyYQQYEQZRLYXYDK-UHFFFAOYSA-N
XLogP0.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethenyl 4-aminobut-3-enoate
CID 173333237
ethenyl 4-(4-ethenoxy-4-oxobut-1-enoxy)but-3-enoate
CID 90822028
bis(ethenyl) hexanedioate
CID 19997
ethenyl 3-chloropropanoate
CID 13050129
ethenol;ethenyl 2-aminoacetate
CID 19851300
5-O-ethenyl 1-O-methyl (E)-2-methylpent-2-enedioate
CID 57466049
ethenyl butanoate;prop-2-enal
CID 174800304
ethenyl (E)-non-3-enoate
CID 101276190
CID 88705045
CID 88705045
bis(3-oxopropanoyloxy)alumanyl 3-oxopropanoate
CID 141028107
but-3-enoic acid;ethenyl propanoate
CID 157316958
5-ethenoxy-5-oxopent-2-enoic acid;2-methylprop-2-enoic acid
CID 87713919

Frequently Asked Questions

What is the IUPAC name of ethenyl 3-oxopropanoate?
The IUPAC name of ethenyl 3-oxopropanoate (CID 57245020) is ethenyl 3-oxopropanoate.
What is the SMILES notation for ethenyl 3-oxopropanoate?
The canonical SMILES for ethenyl 3-oxopropanoate is C=COC(=O)CC=O.
What is the InChIKey of ethenyl 3-oxopropanoate?
The InChIKey is YQQYEQZRLYXYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c1-2-8-5(7)3-4-6/h2,4H,1,3H2.
What are the key properties of ethenyl 3-oxopropanoate?
ethenyl 3-oxopropanoate has a molecular weight of 114.10 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 3-oxopropanoate is sourced from PubChem (CID 57245020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).