methyl 3-methyl-5-oxocyclopentene-1-carboxylate

C8H10O3 — CID 90775722

IUPACmethyl 3-methyl-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=CC(C)CC1=O
InChIInChI=1S/C8H10O3/c1-5-3-6(7(9)4-5)8(10)11-2/h3,5H,4H2,1-2H3
InChIKeyBARSNICCLQMVON-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.69
Rot. Bonds1

About methyl 3-methyl-5-oxocyclopentene-1-carboxylate

methyl 3-methyl-5-oxocyclopentene-1-carboxylate (PubChem CID 90775722) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is methyl 3-methyl-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-oxocyclopentene-1-carboxylate
PubChem CID90775722
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namemethyl 3-methyl-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=CC(C)CC1=O
InChIInChI=1S/C8H10O3/c1-5-3-6(7(9)4-5)8(10)11-2/h3,5H,4H2,1-2H3
InChIKeyBARSNICCLQMVON-UHFFFAOYSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.69
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 3-methoxy-5-oxocyclopentene-1-carboxylate
CID 54438994
methyl 3-methyl-5-oxocyclopentene-1-carboximidate
CID 91556222
methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate
CID 86157121
methyl 6-hydroxy-4-oxocyclohexene-1-carboxylate
CID 123495961
methyl (2R)-4-oxo-2-phenyl-2,3-dihydropyran-5-carboxylate
CID 102466469
methyl 4-but-3-enyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 102508650
methyl (3S)-3-methyl-2,3-dihydrothiophene-5-carboxylate
CID 122533894
methyl 2-hydroxy-2-(3-methylcyclobuten-1-yl)acetate
CID 23506137
dimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate
CID 12842808
methyl 5-iodocyclopenta-1,4-diene-1-carboxylate
CID 59648499
methyl 4-methyl-3-oxocyclohexene-1-carboxylate
CID 12943252
methyl 3,4-dimethylcyclobutene-1-carboxylate
CID 12523848

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-oxocyclopentene-1-carboxylate?
The IUPAC name of methyl 3-methyl-5-oxocyclopentene-1-carboxylate (CID 90775722) is methyl 3-methyl-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for methyl 3-methyl-5-oxocyclopentene-1-carboxylate is COC(=O)C1=CC(C)CC1=O.
What is the InChIKey of methyl 3-methyl-5-oxocyclopentene-1-carboxylate?
The InChIKey is BARSNICCLQMVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-5-3-6(7(9)4-5)8(10)11-2/h3,5H,4H2,1-2H3.
What are the key properties of methyl 3-methyl-5-oxocyclopentene-1-carboxylate?
methyl 3-methyl-5-oxocyclopentene-1-carboxylate has a molecular weight of 154.16 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 90775722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).