dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate

C12H18O4 — CID 10609285

IUPACdimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-5-7-9-12(8-6-2,10(13)15-3)11(14)16-4/h5-7H,2,8-9H2,1,3-4H3/b7-5+
InChIKeyZEUMBEMTNAJWOR-FNORWQNLSA-N
MW226.27 g/mol
LogP1.86
Rot. Bonds6

About dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate

dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate (PubChem CID 10609285) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
PubChem CID10609285
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-5-7-9-12(8-6-2,10(13)15-3)11(14)16-4/h5-7H,2,8-9H2,1,3-4H3/b7-5+
InChIKeyZEUMBEMTNAJWOR-FNORWQNLSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate (CID 10609285) is dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate is C=CCC(C/C=C/C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate?
The InChIKey is ZEUMBEMTNAJWOR-FNORWQNLSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-7-9-12(8-6-2,10(13)15-3)11(14)16-4/h5-7H,2,8-9H2,1,3-4H3/b7-5+.
What are the key properties of dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate has a molecular weight of 226.27 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 10609285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).