3-oxoprop-1-enyl prop-2-enoate

C6H6O3 — CID 54470635

IUPAC3-oxoprop-1-enyl prop-2-enoate
SMILESC=CC(=O)OC=CC=O
InChIInChI=1S/C6H6O3/c1-2-6(8)9-5-3-4-7/h2-5H,1H2
InChIKeyXICHHIFJNSEGML-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.43
Rot. Bonds3

About 3-oxoprop-1-enyl prop-2-enoate

3-oxoprop-1-enyl prop-2-enoate (PubChem CID 54470635) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is 3-oxoprop-1-enyl prop-2-enoate.

Molecular Properties

Compound Name3-oxoprop-1-enyl prop-2-enoate
PubChem CID54470635
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name3-oxoprop-1-enyl prop-2-enoate
SMILESC=CC(=O)OC=CC=O
InChIInChI=1S/C6H6O3/c1-2-6(8)9-5-3-4-7/h2-5H,1H2
InChIKeyXICHHIFJNSEGML-UHFFFAOYSA-N
XLogP0.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.43
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-prop-2-enoyloxyprop-2-enoic acid
CID 14647351
bis(2-prop-2-enoyloxyethenyl) butanedioate
CID 175454697
trimethyl(2-prop-2-enoyloxyethenyl)azanium
CID 171617100
(3,3-dihydroxy-3-methoxyprop-1-enyl) prop-2-enoate
CID 175477221
(E)-but-2-enal;methyl prop-2-enoate
CID 175331415
4-hydroxybut-1-enyl prop-2-enoate
CID 141007650
ethenyl prop-2-enoate;urea
CID 146453811
4-methylpent-1-enyl prop-2-enoate
CID 141310701
hex-1-enyl prop-2-enoate
CID 54292849
(Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid
CID 141223387
sodium;hydride;3-prop-2-enoyloxyprop-2-ene-1-sulfonic acid
CID 175226552
hept-1-enyl prop-2-enoate
CID 91566435

Frequently Asked Questions

What is the IUPAC name of 3-oxoprop-1-enyl prop-2-enoate?
The IUPAC name of 3-oxoprop-1-enyl prop-2-enoate (CID 54470635) is 3-oxoprop-1-enyl prop-2-enoate.
What is the SMILES notation for 3-oxoprop-1-enyl prop-2-enoate?
The canonical SMILES for 3-oxoprop-1-enyl prop-2-enoate is C=CC(=O)OC=CC=O.
What is the InChIKey of 3-oxoprop-1-enyl prop-2-enoate?
The InChIKey is XICHHIFJNSEGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c1-2-6(8)9-5-3-4-7/h2-5H,1H2.
What are the key properties of 3-oxoprop-1-enyl prop-2-enoate?
3-oxoprop-1-enyl prop-2-enoate has a molecular weight of 126.11 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxoprop-1-enyl prop-2-enoate is sourced from PubChem (CID 54470635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).