ethyl 3-methylidene-5-oxo-2-propan-2-yloxolane-2-carboxylate

C11H16O4 — CID 102240659

IUPACethyl 3-methylidene-5-oxo-2-propan-2-yloxolane-2-carboxylate
SMILESC=C1CC(=O)OC1(C(=O)OCC)C(C)C
InChIInChI=1S/C11H16O4/c1-5-14-10(13)11(7(2)3)8(4)6-9(12)15-11/h7H,4-6H2,1-3H3
InChIKeyGQTCAXGUHCNDMQ-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds3

About ethyl 3-methylidene-5-oxo-2-propan-2-yloxolane-2-carboxylate

ethyl 3-methylidene-5-oxo-2-propan-2-yloxolane-2-carboxylate (PubChem CID 102240659) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is ethyl 3-methylidene-5-oxo-2-propan-2-yloxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methylidene-5-oxo-2-propan-2-yloxolane-2-carboxylate
PubChem CID102240659
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nameethyl 3-methylidene-5-oxo-2-propan-2-yloxolane-2-carboxylate
SMILESC=C1CC(=O)OC1(C(=O)OCC)C(C)C
InChIInChI=1S/C11H16O4/c1-5-14-10(13)11(7(2)3)8(4)6-9(12)15-11/h7H,4-6H2,1-3H3
InChIKeyGQTCAXGUHCNDMQ-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-ethyl-3-methylidene-5-oxooxolane-2-carboxylate
CID 102240656
ethyl (2S)-2-hydroxy-5-oxooxolane-2-carboxylate
CID 163095762
ethyl (2S,3R)-5-oxo-2-propan-2-yl-2-prop-2-enyloxolane-3-carboxylate
CID 23260485
ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 15358060
ethyl (2R,3S)-2,4,4-trimethyl-5-oxo-2-propan-2-yloxolane-3-carboxylate
CID 15145481
ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate
CID 71725973
diethyl 2-propan-2-ylcyclopentane-1,1-dicarboxylate
CID 15550872
diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate
CID 131888286
diethyl 6-oxooxane-3,3-dicarboxylate
CID 172560862
ethyl 1-amino-3-propan-2-ylcyclobutane-1-carboxylate
CID 103563412
ethyl 2-ethoxyoxirane-2-carboxylate
CID 123555291
diethyl 2-methylpropanedioate;oxolane
CID 174718682

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylidene-5-oxo-2-propan-2-yloxolane-2-carboxylate?
The IUPAC name of ethyl 3-methylidene-5-oxo-2-propan-2-yloxolane-2-carboxylate (CID 102240659) is ethyl 3-methylidene-5-oxo-2-propan-2-yloxolane-2-carboxylate.
What is the SMILES notation for ethyl 3-methylidene-5-oxo-2-propan-2-yloxolane-2-carboxylate?
The canonical SMILES for ethyl 3-methylidene-5-oxo-2-propan-2-yloxolane-2-carboxylate is C=C1CC(=O)OC1(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 3-methylidene-5-oxo-2-propan-2-yloxolane-2-carboxylate?
The InChIKey is GQTCAXGUHCNDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-14-10(13)11(7(2)3)8(4)6-9(12)15-11/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 3-methylidene-5-oxo-2-propan-2-yloxolane-2-carboxylate?
ethyl 3-methylidene-5-oxo-2-propan-2-yloxolane-2-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylidene-5-oxo-2-propan-2-yloxolane-2-carboxylate is sourced from PubChem (CID 102240659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).