diethyl 2-prop-2-enylbutanedioate

C11H18O4 — CID 12003104

IUPACdiethyl 2-prop-2-enylbutanedioate
SMILESC=CCC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-4-7-9(11(13)15-6-3)8-10(12)14-5-2/h4,9H,1,5-8H2,2-3H3
InChIKeyKDZFFTQGWWMCGM-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.70
Rot. Bonds7

About diethyl 2-prop-2-enylbutanedioate

diethyl 2-prop-2-enylbutanedioate (PubChem CID 12003104) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is diethyl 2-prop-2-enylbutanedioate.

Molecular Properties

Compound Namediethyl 2-prop-2-enylbutanedioate
PubChem CID12003104
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namediethyl 2-prop-2-enylbutanedioate
SMILESC=CCC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-4-7-9(11(13)15-6-3)8-10(12)14-5-2/h4,9H,1,5-8H2,2-3H3
InChIKeyKDZFFTQGWWMCGM-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-prop-2-enylbutanedioate?
The IUPAC name of diethyl 2-prop-2-enylbutanedioate (CID 12003104) is diethyl 2-prop-2-enylbutanedioate.
What is the SMILES notation for diethyl 2-prop-2-enylbutanedioate?
The canonical SMILES for diethyl 2-prop-2-enylbutanedioate is C=CCC(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-prop-2-enylbutanedioate?
The InChIKey is KDZFFTQGWWMCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-7-9(11(13)15-6-3)8-10(12)14-5-2/h4,9H,1,5-8H2,2-3H3.
What are the key properties of diethyl 2-prop-2-enylbutanedioate?
diethyl 2-prop-2-enylbutanedioate has a molecular weight of 214.26 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-prop-2-enylbutanedioate is sourced from PubChem (CID 12003104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).