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

C8H10O4 — CID 54438994

IUPACmethyl 3-methoxy-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=CC(OC)CC1=O
InChIInChI=1S/C8H10O4/c1-11-5-3-6(7(9)4-5)8(10)12-2/h3,5H,4H2,1-2H3
InChIKeyWMTAGGGIVGCYFY-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.07
Rot. Bonds2

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

methyl 3-methoxy-5-oxocyclopentene-1-carboxylate (PubChem CID 54438994) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl 3-methoxy-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methoxy-5-oxocyclopentene-1-carboxylate
PubChem CID54438994
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl 3-methoxy-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=CC(OC)CC1=O
InChIInChI=1S/C8H10O4/c1-11-5-3-6(7(9)4-5)8(10)12-2/h3,5H,4H2,1-2H3
InChIKeyWMTAGGGIVGCYFY-UHFFFAOYSA-N
XLogP0.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-5-oxocyclopentene-1-carboxylate
CID 90775722
methyl (2R)-4-oxo-2-phenyl-2,3-dihydropyran-5-carboxylate
CID 102466469
6-(3-methoxy-5-oxocyclopenten-1-yl)hexanoic acid
CID 54505198
methyl 4-but-3-enyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 102508650
methyl (2R)-2-naphthalen-2-yl-4-oxo-2,3-dihydropyran-5-carboxylate
CID 102466475
(4R)-4-methoxy-2-(2-methylphenyl)cyclopent-2-en-1-one
CID 131854134
(4S)-4-methoxy-2-(2-methylphenyl)cyclopent-2-en-1-one
CID 101198630
methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate
CID 16756813
methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate
CID 86157121
dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
CID 15577366
methyl 5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 118994188
methyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate
CID 58633239

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-5-oxocyclopentene-1-carboxylate?
The IUPAC name of methyl 3-methoxy-5-oxocyclopentene-1-carboxylate (CID 54438994) is methyl 3-methoxy-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for methyl 3-methoxy-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for methyl 3-methoxy-5-oxocyclopentene-1-carboxylate is COC(=O)C1=CC(OC)CC1=O.
What is the InChIKey of methyl 3-methoxy-5-oxocyclopentene-1-carboxylate?
The InChIKey is WMTAGGGIVGCYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-11-5-3-6(7(9)4-5)8(10)12-2/h3,5H,4H2,1-2H3.
What are the key properties of methyl 3-methoxy-5-oxocyclopentene-1-carboxylate?
methyl 3-methoxy-5-oxocyclopentene-1-carboxylate has a molecular weight of 170.16 g/mol, XLogP of 0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 54438994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).