ethyl 2-(oxetan-3-ylidene)propanoate

C8H12O3 — CID 86698951

IUPACethyl 2-(oxetan-3-ylidene)propanoate
SMILESCCOC(=O)C(C)=C1COC1
InChIInChI=1S/C8H12O3/c1-3-11-8(9)6(2)7-4-10-5-7/h3-5H2,1-2H3
InChIKeyVSHJKTMCWDSHFH-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.90
Rot. Bonds2

About ethyl 2-(oxetan-3-ylidene)propanoate

ethyl 2-(oxetan-3-ylidene)propanoate (PubChem CID 86698951) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethyl 2-(oxetan-3-ylidene)propanoate.

Molecular Properties

Compound Nameethyl 2-(oxetan-3-ylidene)propanoate
PubChem CID86698951
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameethyl 2-(oxetan-3-ylidene)propanoate
SMILESCCOC(=O)C(C)=C1COC1
InChIInChI=1S/C8H12O3/c1-3-11-8(9)6(2)7-4-10-5-7/h3-5H2,1-2H3
InChIKeyVSHJKTMCWDSHFH-UHFFFAOYSA-N
XLogP0.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(oxetan-3-ylidene)propanoate?
The IUPAC name of ethyl 2-(oxetan-3-ylidene)propanoate (CID 86698951) is ethyl 2-(oxetan-3-ylidene)propanoate.
What is the SMILES notation for ethyl 2-(oxetan-3-ylidene)propanoate?
The canonical SMILES for ethyl 2-(oxetan-3-ylidene)propanoate is CCOC(=O)C(C)=C1COC1.
What is the InChIKey of ethyl 2-(oxetan-3-ylidene)propanoate?
The InChIKey is VSHJKTMCWDSHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-11-8(9)6(2)7-4-10-5-7/h3-5H2,1-2H3.
What are the key properties of ethyl 2-(oxetan-3-ylidene)propanoate?
ethyl 2-(oxetan-3-ylidene)propanoate has a molecular weight of 156.18 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(oxetan-3-ylidene)propanoate is sourced from PubChem (CID 86698951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).