ethyl (2E)-2-(6-oxooxan-2-ylidene)propanoate

C10H14O4 — CID 13047924

IUPACethyl (2E)-2-(6-oxooxan-2-ylidene)propanoate
SMILESCCOC(=O)/C(C)=C1\CCCC(=O)O1
InChIInChI=1S/C10H14O4/c1-3-13-10(12)7(2)8-5-4-6-9(11)14-8/h3-6H2,1-2H3/b8-7+
InChIKeyOWJUXUDEBPRABW-BQYQJAHWSA-N
MW198.22 g/mol
LogP1.55
Rot. Bonds2

About ethyl (2E)-2-(6-oxooxan-2-ylidene)propanoate

ethyl (2E)-2-(6-oxooxan-2-ylidene)propanoate (PubChem CID 13047924) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl (2E)-2-(6-oxooxan-2-ylidene)propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(6-oxooxan-2-ylidene)propanoate
PubChem CID13047924
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nameethyl (2E)-2-(6-oxooxan-2-ylidene)propanoate
SMILESCCOC(=O)/C(C)=C1\CCCC(=O)O1
InChIInChI=1S/C10H14O4/c1-3-13-10(12)7(2)8-5-4-6-9(11)14-8/h3-6H2,1-2H3/b8-7+
InChIKeyOWJUXUDEBPRABW-BQYQJAHWSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3,4-dihydro-6-methyl-2H-pyran-5-carboxylate
CID 82467
Mls000737884
CID 222209
4,5-Dimethyl-cyclohexa-1,4-diene-1,2-dicarboxylic acid diethyl ester
CID 11594021
sodium 2-ethoxy-2-oxo-1-[(3E)-2-oxooxan-3-ylidene]ethan-1-olate
CID 165751086
5-ethoxycarbonyl-3,4-dihydro-6-methyl-2H-pyran-2-one
CID 11106016
1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propylbut-2-enedioate
CID 10013620
Methyl 3,4-dihydro-6-methyl-2H-pyran-5-carboxylate
CID 14089449
Ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-2h-pyran-5-carboxylate
CID 223384
Methyl 2-acetyloxycyclopentene-1-carboxylate
CID 12450292
InChI=1/C9H14O3/c1-3-12-9(10)7-5-4-6-8(7)11-2/h3-6H2,1-2H
CID 13205386
diethyl 2,4,6-trimethyl-4H-pyran-3,5-dicarboxylate
CID 19086098
Ethyl 6-methyl-4-oxo-2,3-dihydropyran-5-carboxylate
CID 12291204

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(6-oxooxan-2-ylidene)propanoate?
The IUPAC name of ethyl (2E)-2-(6-oxooxan-2-ylidene)propanoate (CID 13047924) is ethyl (2E)-2-(6-oxooxan-2-ylidene)propanoate.
What is the SMILES notation for ethyl (2E)-2-(6-oxooxan-2-ylidene)propanoate?
The canonical SMILES for ethyl (2E)-2-(6-oxooxan-2-ylidene)propanoate is CCOC(=O)/C(C)=C1\CCCC(=O)O1.
What is the InChIKey of ethyl (2E)-2-(6-oxooxan-2-ylidene)propanoate?
The InChIKey is OWJUXUDEBPRABW-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-13-10(12)7(2)8-5-4-6-9(11)14-8/h3-6H2,1-2H3/b8-7+.
What are the key properties of ethyl (2E)-2-(6-oxooxan-2-ylidene)propanoate?
ethyl (2E)-2-(6-oxooxan-2-ylidene)propanoate has a molecular weight of 198.22 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(6-oxooxan-2-ylidene)propanoate is sourced from PubChem (CID 13047924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).