dimethyl 3-methyl-4-propanoylcyclopent-3-ene-1,1-dicarboxylate

C13H18O5 — CID 102519943

IUPACdimethyl 3-methyl-4-propanoylcyclopent-3-ene-1,1-dicarboxylate
SMILESCCC(=O)C1=C(C)CC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C13H18O5/c1-5-10(14)9-7-13(6-8(9)2,11(15)17-3)12(16)18-4/h5-7H2,1-4H3
InChIKeyTXNGCYWQKFILGO-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.41
Rot. Bonds4

About dimethyl 3-methyl-4-propanoylcyclopent-3-ene-1,1-dicarboxylate

dimethyl 3-methyl-4-propanoylcyclopent-3-ene-1,1-dicarboxylate (PubChem CID 102519943) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is dimethyl 3-methyl-4-propanoylcyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-4-propanoylcyclopent-3-ene-1,1-dicarboxylate
PubChem CID102519943
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namedimethyl 3-methyl-4-propanoylcyclopent-3-ene-1,1-dicarboxylate
SMILESCCC(=O)C1=C(C)CC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C13H18O5/c1-5-10(14)9-7-13(6-8(9)2,11(15)17-3)12(16)18-4/h5-7H2,1-4H3
InChIKeyTXNGCYWQKFILGO-UHFFFAOYSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 162397704
CID 162397704
dimethyl 3-[[ethyl(dimethyl)silyl]methyl]-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 102245976
dimethyl 3-ethenyl-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10561083
dimethyl 3-methyl-4-[[(1S,2S,4R,5R)-3-tricyclo[3.2.1.02,4]octanyl]methyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101411672
tetramethyl 1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 73407881
tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054538
dimethyl 3-acetyl-4-[(Z)-4-ethoxy-4-oxo-3-phenylbut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate
CID 101444879
dimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate
CID 71274788
dimethyl 5-hydroxy-4,6-dimethyl-1,3-dihydroindene-2,2-dicarboxylate
CID 134929299
dimethyl (4E)-3-methylidene-4-(triethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 11045578
dimethyl 3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 102415851
methyl 1-ethyl-3-oxocyclohexane-1-carboxylate
CID 19899040

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-4-propanoylcyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-4-propanoylcyclopent-3-ene-1,1-dicarboxylate (CID 102519943) is dimethyl 3-methyl-4-propanoylcyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-4-propanoylcyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-4-propanoylcyclopent-3-ene-1,1-dicarboxylate is CCC(=O)C1=C(C)CC(C(=O)OC)(C(=O)OC)C1.
What is the InChIKey of dimethyl 3-methyl-4-propanoylcyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is TXNGCYWQKFILGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-5-10(14)9-7-13(6-8(9)2,11(15)17-3)12(16)18-4/h5-7H2,1-4H3.
What are the key properties of dimethyl 3-methyl-4-propanoylcyclopent-3-ene-1,1-dicarboxylate?
dimethyl 3-methyl-4-propanoylcyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-4-propanoylcyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 102519943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).