dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate

C10H14O5 — CID 44632245

IUPACdimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/C(C)=O)C(=O)OC
InChIInChI=1S/C10H14O5/c1-7(11)5-4-6-8(9(12)14-2)10(13)15-3/h4-5,8H,6H2,1-3H3/b5-4+
InChIKeyCIDBLMCLVKQFMM-SNAWJCMRSA-N
MW214.22 g/mol
LogP0.48
Rot. Bonds5

About dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate

dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate (PubChem CID 44632245) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate
PubChem CID44632245
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namedimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/C(C)=O)C(=O)OC
InChIInChI=1S/C10H14O5/c1-7(11)5-4-6-8(9(12)14-2)10(13)15-3/h4-5,8H,6H2,1-3H3/b5-4+
InChIKeyCIDBLMCLVKQFMM-SNAWJCMRSA-N
XLogP0.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.48
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

dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate
CID 14737677
methyl (E,2R)-2-methyl-6-oxohept-4-enoate
CID 125475561
dimethyl 2-[(Z)-but-2-enyl]propanedioate
CID 12599389
dimethyl 2-[(2E)-4-triethylsilylpenta-2,4-dienyl]propanedioate
CID 102529977
(E)-6-methylhept-3-en-2-one
CID 5462986
dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate
CID 10442683
6,6-dihydroxyhex-3-en-2-one
CID 91384953
CID 71769880
CID 71769880
dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate
CID 14865541
dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]propanedioate
CID 102464212
dimethyl 2-[(E)-3-tributylstannylprop-2-enyl]propanedioate
CID 177384195
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate (CID 44632245) is dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate is COC(=O)C(C/C=C/C(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate?
The InChIKey is CIDBLMCLVKQFMM-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H14O5/c1-7(11)5-4-6-8(9(12)14-2)10(13)15-3/h4-5,8H,6H2,1-3H3/b5-4+.
What are the key properties of dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate?
dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate has a molecular weight of 214.22 g/mol, XLogP of 0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate is sourced from PubChem (CID 44632245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).