dimethyl (E)-2-(2-methyl-5-oxocyclopenten-1-yl)but-2-enedioate

C12H14O5 — CID 12024076

IUPACdimethyl (E)-2-(2-methyl-5-oxocyclopenten-1-yl)but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)C1=C(C)CCC1=O
InChIInChI=1S/C12H14O5/c1-7-4-5-9(13)11(7)8(12(15)17-3)6-10(14)16-2/h6H,4-5H2,1-3H3/b8-6+
InChIKeyZPTOXMAZKLRPID-SOFGYWHQSA-N
MW238.24 g/mol
LogP0.94
Rot. Bonds3

About dimethyl (E)-2-(2-methyl-5-oxocyclopenten-1-yl)but-2-enedioate

dimethyl (E)-2-(2-methyl-5-oxocyclopenten-1-yl)but-2-enedioate (PubChem CID 12024076) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is dimethyl (E)-2-(2-methyl-5-oxocyclopenten-1-yl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2-methyl-5-oxocyclopenten-1-yl)but-2-enedioate
PubChem CID12024076
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namedimethyl (E)-2-(2-methyl-5-oxocyclopenten-1-yl)but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)C1=C(C)CCC1=O
InChIInChI=1S/C12H14O5/c1-7-4-5-9(13)11(7)8(12(15)17-3)6-10(14)16-2/h6H,4-5H2,1-3H3/b8-6+
InChIKeyZPTOXMAZKLRPID-SOFGYWHQSA-N
XLogP0.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl (Z)-2-(2-hydroxy-5-oxocyclopenten-1-yl)-5-methylhex-2-enoate
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Methyl 3-butyl-2-(2-methoxy-2-oxoethyl)cyclopenta-1,3-diene-1-carboxylate
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Methyl 4-(2-ethenylcyclopenten-1-yl)-2-methylidene-4-oxobutanoate
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dimethyl (Z)-2-methyl-8-oxoundec-2-enedioate
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dimethyl (E)-2-methyl-7-oxodec-2-enedioate
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CID 102516391

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2-methyl-5-oxocyclopenten-1-yl)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2-methyl-5-oxocyclopenten-1-yl)but-2-enedioate (CID 12024076) is dimethyl (E)-2-(2-methyl-5-oxocyclopenten-1-yl)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2-methyl-5-oxocyclopenten-1-yl)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2-methyl-5-oxocyclopenten-1-yl)but-2-enedioate is COC(=O)/C=C(/C(=O)OC)C1=C(C)CCC1=O.
What is the InChIKey of dimethyl (E)-2-(2-methyl-5-oxocyclopenten-1-yl)but-2-enedioate?
The InChIKey is ZPTOXMAZKLRPID-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H14O5/c1-7-4-5-9(13)11(7)8(12(15)17-3)6-10(14)16-2/h6H,4-5H2,1-3H3/b8-6+.
What are the key properties of dimethyl (E)-2-(2-methyl-5-oxocyclopenten-1-yl)but-2-enedioate?
dimethyl (E)-2-(2-methyl-5-oxocyclopenten-1-yl)but-2-enedioate has a molecular weight of 238.24 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2-methyl-5-oxocyclopenten-1-yl)but-2-enedioate is sourced from PubChem (CID 12024076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).