dimethyl 2-[(E)-5-oxopent-3-enyl]-2-prop-2-enylpropanedioate

C13H18O5 — CID 134987509

IUPACdimethyl 2-[(E)-5-oxopent-3-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC/C=C/C=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O5/c1-4-8-13(11(15)17-2,12(16)18-3)9-6-5-7-10-14/h4-5,7,10H,1,6,8-9H2,2-3H3/b7-5+
InChIKeyROYJCBJWWZOVAX-FNORWQNLSA-N
MW254.28 g/mol
LogP1.43
Rot. Bonds8

About dimethyl 2-[(E)-5-oxopent-3-enyl]-2-prop-2-enylpropanedioate

dimethyl 2-[(E)-5-oxopent-3-enyl]-2-prop-2-enylpropanedioate (PubChem CID 134987509) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is dimethyl 2-[(E)-5-oxopent-3-enyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-5-oxopent-3-enyl]-2-prop-2-enylpropanedioate
PubChem CID134987509
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namedimethyl 2-[(E)-5-oxopent-3-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC/C=C/C=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O5/c1-4-8-13(11(15)17-2,12(16)18-3)9-6-5-7-10-14/h4-5,7,10H,1,6,8-9H2,2-3H3/b7-5+
InChIKeyROYJCBJWWZOVAX-FNORWQNLSA-N
XLogP1.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-5-oxopent-3-enyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[(E)-5-oxopent-3-enyl]-2-prop-2-enylpropanedioate (CID 134987509) is dimethyl 2-[(E)-5-oxopent-3-enyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E)-5-oxopent-3-enyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[(E)-5-oxopent-3-enyl]-2-prop-2-enylpropanedioate is C=CCC(CC/C=C/C=O)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-5-oxopent-3-enyl]-2-prop-2-enylpropanedioate?
The InChIKey is ROYJCBJWWZOVAX-FNORWQNLSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-8-13(11(15)17-2,12(16)18-3)9-6-5-7-10-14/h4-5,7,10H,1,6,8-9H2,2-3H3/b7-5+.
What are the key properties of dimethyl 2-[(E)-5-oxopent-3-enyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[(E)-5-oxopent-3-enyl]-2-prop-2-enylpropanedioate has a molecular weight of 254.28 g/mol, XLogP of 1.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-5-oxopent-3-enyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 134987509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).