diethyl 2-prop-1-en-2-ylbutanedioate

C11H18O4 — CID 59751516

IUPACdiethyl 2-prop-1-en-2-ylbutanedioate
SMILESC=C(C)C(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-5-14-10(12)7-9(8(3)4)11(13)15-6-2/h9H,3,5-7H2,1-2,4H3
InChIKeyNWLYNDLTIZKQSR-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.70
Rot. Bonds6

About diethyl 2-prop-1-en-2-ylbutanedioate

diethyl 2-prop-1-en-2-ylbutanedioate (PubChem CID 59751516) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is diethyl 2-prop-1-en-2-ylbutanedioate.

Molecular Properties

Compound Namediethyl 2-prop-1-en-2-ylbutanedioate
PubChem CID59751516
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namediethyl 2-prop-1-en-2-ylbutanedioate
SMILESC=C(C)C(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-5-14-10(12)7-9(8(3)4)11(13)15-6-2/h9H,3,5-7H2,1-2,4H3
InChIKeyNWLYNDLTIZKQSR-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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-1-en-2-ylbutanedioate?
The IUPAC name of diethyl 2-prop-1-en-2-ylbutanedioate (CID 59751516) is diethyl 2-prop-1-en-2-ylbutanedioate.
What is the SMILES notation for diethyl 2-prop-1-en-2-ylbutanedioate?
The canonical SMILES for diethyl 2-prop-1-en-2-ylbutanedioate is C=C(C)C(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-prop-1-en-2-ylbutanedioate?
The InChIKey is NWLYNDLTIZKQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-14-10(12)7-9(8(3)4)11(13)15-6-2/h9H,3,5-7H2,1-2,4H3.
What are the key properties of diethyl 2-prop-1-en-2-ylbutanedioate?
diethyl 2-prop-1-en-2-ylbutanedioate has a molecular weight of 214.26 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-prop-1-en-2-ylbutanedioate is sourced from PubChem (CID 59751516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).