ethyl 5-methylidene-2-oxooxane-3-carboxylate

C9H12O4 — CID 10856166

IUPACethyl 5-methylidene-2-oxooxane-3-carboxylate
SMILESC=C1COC(=O)C(C(=O)OCC)C1
InChIInChI=1S/C9H12O4/c1-3-12-8(10)7-4-6(2)5-13-9(7)11/h7H,2-5H2,1H3
InChIKeyYWBTXPWGEDRUKF-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.67
Rot. Bonds2

About ethyl 5-methylidene-2-oxooxane-3-carboxylate

ethyl 5-methylidene-2-oxooxane-3-carboxylate (PubChem CID 10856166) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 5-methylidene-2-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methylidene-2-oxooxane-3-carboxylate
PubChem CID10856166
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl 5-methylidene-2-oxooxane-3-carboxylate
SMILESC=C1COC(=O)C(C(=O)OCC)C1
InChIInChI=1S/C9H12O4/c1-3-12-8(10)7-4-6(2)5-13-9(7)11/h7H,2-5H2,1H3
InChIKeyYWBTXPWGEDRUKF-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R)-2,5-dimethylidenecyclohexane-1-carboxylate
CID 147514526
ethyl (3S)-4-oxooxolane-3-carboxylate
CID 86333448
ethyl 7-methylidene-2-oxooxepane-3-carboxylate
CID 132524968
ethyl (1S)-2-methylidenecyclobutane-1-carboxylate
CID 66915598
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
ethyl (2R)-4-oxooxetane-2-carboxylate
CID 45090036
ethyl 7-(diethylamino)-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 175647610
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl (2R,3R)-2-methyl-5-oxooxolane-3-carboxylate
CID 101339914
ethyl 2-methyl-4-oxooxolane-3-carboxylate
CID 71628111
ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate
CID 15830843
ethyl 3-methyl-2-oxocycloheptane-1-carboxylate
CID 22173688

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methylidene-2-oxooxane-3-carboxylate?
The IUPAC name of ethyl 5-methylidene-2-oxooxane-3-carboxylate (CID 10856166) is ethyl 5-methylidene-2-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl 5-methylidene-2-oxooxane-3-carboxylate?
The canonical SMILES for ethyl 5-methylidene-2-oxooxane-3-carboxylate is C=C1COC(=O)C(C(=O)OCC)C1.
What is the InChIKey of ethyl 5-methylidene-2-oxooxane-3-carboxylate?
The InChIKey is YWBTXPWGEDRUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-12-8(10)7-4-6(2)5-13-9(7)11/h7H,2-5H2,1H3.
What are the key properties of ethyl 5-methylidene-2-oxooxane-3-carboxylate?
ethyl 5-methylidene-2-oxooxane-3-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methylidene-2-oxooxane-3-carboxylate is sourced from PubChem (CID 10856166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).