dimethyl 2-[(E)-1-methoxybut-2-enyl]-2-prop-2-enylpropanedioate

C13H20O5 — CID 14637680

IUPACdimethyl 2-[(E)-1-methoxybut-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C(/C=C/C)OC
InChIInChI=1S/C13H20O5/c1-6-8-10(16-3)13(9-7-2,11(14)17-4)12(15)18-5/h6-8,10H,2,9H2,1,3-5H3/b8-6+
InChIKeyFQDRHXYCYUSULK-SOFGYWHQSA-N
MW256.30 g/mol
LogP1.49
Rot. Bonds7

About dimethyl 2-[(E)-1-methoxybut-2-enyl]-2-prop-2-enylpropanedioate

dimethyl 2-[(E)-1-methoxybut-2-enyl]-2-prop-2-enylpropanedioate (PubChem CID 14637680) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is dimethyl 2-[(E)-1-methoxybut-2-enyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-1-methoxybut-2-enyl]-2-prop-2-enylpropanedioate
PubChem CID14637680
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namedimethyl 2-[(E)-1-methoxybut-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C(/C=C/C)OC
InChIInChI=1S/C13H20O5/c1-6-8-10(16-3)13(9-7-2,11(14)17-4)12(15)18-5/h6-8,10H,2,9H2,1,3-5H3/b8-6+
InChIKeyFQDRHXYCYUSULK-SOFGYWHQSA-N
XLogP1.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1-methoxybut-2-enyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[(E)-1-methoxybut-2-enyl]-2-prop-2-enylpropanedioate (CID 14637680) is dimethyl 2-[(E)-1-methoxybut-2-enyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E)-1-methoxybut-2-enyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[(E)-1-methoxybut-2-enyl]-2-prop-2-enylpropanedioate is C=CCC(C(=O)OC)(C(=O)OC)C(/C=C/C)OC.
What is the InChIKey of dimethyl 2-[(E)-1-methoxybut-2-enyl]-2-prop-2-enylpropanedioate?
The InChIKey is FQDRHXYCYUSULK-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H20O5/c1-6-8-10(16-3)13(9-7-2,11(14)17-4)12(15)18-5/h6-8,10H,2,9H2,1,3-5H3/b8-6+.
What are the key properties of dimethyl 2-[(E)-1-methoxybut-2-enyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[(E)-1-methoxybut-2-enyl]-2-prop-2-enylpropanedioate has a molecular weight of 256.30 g/mol, XLogP of 1.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-1-methoxybut-2-enyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 14637680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).