dimethyl 2-(3-oxobut-1-en-2-yl)cyclopentane-1,1-dicarboxylate

C13H18O5 — CID 11043291

IUPACdimethyl 2-(3-oxobut-1-en-2-yl)cyclopentane-1,1-dicarboxylate
SMILESC=C(C(C)=O)C1CCCC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O5/c1-8(9(2)14)10-6-5-7-13(10,11(15)17-3)12(16)18-4/h10H,1,5-7H2,2-4H3
InChIKeyCSNRKASXPBLAAR-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.26
Rot. Bonds4

About dimethyl 2-(3-oxobut-1-en-2-yl)cyclopentane-1,1-dicarboxylate

dimethyl 2-(3-oxobut-1-en-2-yl)cyclopentane-1,1-dicarboxylate (PubChem CID 11043291) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is dimethyl 2-(3-oxobut-1-en-2-yl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(3-oxobut-1-en-2-yl)cyclopentane-1,1-dicarboxylate
PubChem CID11043291
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namedimethyl 2-(3-oxobut-1-en-2-yl)cyclopentane-1,1-dicarboxylate
SMILESC=C(C(C)=O)C1CCCC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O5/c1-8(9(2)14)10-6-5-7-13(10,11(15)17-3)12(16)18-4/h10H,1,5-7H2,2-4H3
InChIKeyCSNRKASXPBLAAR-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
methyl 2-(2-methoxy-2-oxoethyl)-5-oxo-1-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate
CID 15659838
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11161506
diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate
CID 11208316
Methyl 2-oxo-5-(3-oxopent-4-enyl)cyclopentane-1-carboxylate
CID 13679576
Methyl 2-oxo-5-(4-oxohex-5-enyl)cyclopentane-1-carboxylate
CID 13679580
Diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate
CID 14949844
methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 15358062
dimethyl (1R,8aS)-1-methyl-3-oxo-1,2,6,7,8,8a-hexahydroazulene-5,5-dicarboxylate
CID 71503831
Dimethyl 2-(3-oxocyclopentyl)-2-prop-2-enylpropanedioate
CID 101798003
Dimethyl 2-(3-oxocyclohexyl)-2-prop-2-enylpropanedioate
CID 132567596
cis-methyl (1R,2R)-1-acetyl-2-methyl-5-methylidenecyclopentane-1-carboxylate
CID 134861643

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-oxobut-1-en-2-yl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-(3-oxobut-1-en-2-yl)cyclopentane-1,1-dicarboxylate (CID 11043291) is dimethyl 2-(3-oxobut-1-en-2-yl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-(3-oxobut-1-en-2-yl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-(3-oxobut-1-en-2-yl)cyclopentane-1,1-dicarboxylate is C=C(C(C)=O)C1CCCC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-oxobut-1-en-2-yl)cyclopentane-1,1-dicarboxylate?
The InChIKey is CSNRKASXPBLAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-8(9(2)14)10-6-5-7-13(10,11(15)17-3)12(16)18-4/h10H,1,5-7H2,2-4H3.
What are the key properties of dimethyl 2-(3-oxobut-1-en-2-yl)cyclopentane-1,1-dicarboxylate?
dimethyl 2-(3-oxobut-1-en-2-yl)cyclopentane-1,1-dicarboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-oxobut-1-en-2-yl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11043291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).