methyl 2-ethyl-4,4-dimethyl-5-oxocyclopentene-1-carboxylate

C11H16O3 — CID 13293789

IUPACmethyl 2-ethyl-4,4-dimethyl-5-oxocyclopentene-1-carboxylate
SMILESCCC1=C(C(=O)OC)C(=O)C(C)(C)C1
InChIInChI=1S/C11H16O3/c1-5-7-6-11(2,3)9(12)8(7)10(13)14-4/h5-6H2,1-4H3
InChIKeySDXUZFCWQKUDEL-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds2

About methyl 2-ethyl-4,4-dimethyl-5-oxocyclopentene-1-carboxylate

methyl 2-ethyl-4,4-dimethyl-5-oxocyclopentene-1-carboxylate (PubChem CID 13293789) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 2-ethyl-4,4-dimethyl-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-4,4-dimethyl-5-oxocyclopentene-1-carboxylate
PubChem CID13293789
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 2-ethyl-4,4-dimethyl-5-oxocyclopentene-1-carboxylate
SMILESCCC1=C(C(=O)OC)C(=O)C(C)(C)C1
InChIInChI=1S/C11H16O3/c1-5-7-6-11(2,3)9(12)8(7)10(13)14-4/h5-6H2,1-4H3
InChIKeySDXUZFCWQKUDEL-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 2-butyl-5-oxocyclopentene-1-carboxylate
CID 10058509
methyl 3-fluoro-5,5-dimethyl-4-oxo-1,6-dihydrocyclopenta[b]pyrrole-2-carboxylate
CID 139036055
dimethyl 4-acetyl-5-ethylcyclohexa-1,4-diene-1,2-dicarboxylate
CID 101419026
methyl 4-ethyl-1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 105440679
tetramethyl (1R,6R,6aS)-2-hydroxy-5-oxo-6,6a-dihydro-1H-pentalene-1,3,4,6-tetracarboxylate
CID 92642845
methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate
CID 86157121
methyl (3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxocyclopentene-1-carboxylate
CID 101063156
ethyl 5,5-dimethyl-4-oxo-6H-cyclopenta[b]thiophene-2-carboxylate
CID 58539987
sodium 1,3,4,6-tetrakis(methoxycarbonyl)-5-oxo-1,5,6,6a-tetrahydro-2-pentalenolate
CID 126960151
methyl (3Z)-2-hydroxy-3-[1-[6-[[(1Z)-1-(2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)propyl]amino]hexylamino]propylidene]-6,6-dimethyl-4-oxocyclohexene-1-carboxylate
CID 54749837
methyl 2-[[(5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-5-oxocyclopentene-1-carboxylate
CID 162400093
methyl 2-methyl-4-oxofuran-3-carboxylate
CID 91619935

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4,4-dimethyl-5-oxocyclopentene-1-carboxylate?
The IUPAC name of methyl 2-ethyl-4,4-dimethyl-5-oxocyclopentene-1-carboxylate (CID 13293789) is methyl 2-ethyl-4,4-dimethyl-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-ethyl-4,4-dimethyl-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-ethyl-4,4-dimethyl-5-oxocyclopentene-1-carboxylate is CCC1=C(C(=O)OC)C(=O)C(C)(C)C1.
What is the InChIKey of methyl 2-ethyl-4,4-dimethyl-5-oxocyclopentene-1-carboxylate?
The InChIKey is SDXUZFCWQKUDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-5-7-6-11(2,3)9(12)8(7)10(13)14-4/h5-6H2,1-4H3.
What are the key properties of methyl 2-ethyl-4,4-dimethyl-5-oxocyclopentene-1-carboxylate?
methyl 2-ethyl-4,4-dimethyl-5-oxocyclopentene-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4,4-dimethyl-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 13293789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).