diethyl 2-but-1-enylpropanedioate

C11H18O4 — CID 74378053

IUPACdiethyl 2-but-1-enylpropanedioate
SMILESCCC=CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h7-9H,4-6H2,1-3H3
InChIKeyKXKGJZVPFIIIBK-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.70
Rot. Bonds6

About diethyl 2-but-1-enylpropanedioate

diethyl 2-but-1-enylpropanedioate (PubChem CID 74378053) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is diethyl 2-but-1-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-but-1-enylpropanedioate
PubChem CID74378053
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namediethyl 2-but-1-enylpropanedioate
SMILESCCC=CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h7-9H,4-6H2,1-3H3
InChIKeyKXKGJZVPFIIIBK-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': '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 diethyl 2-but-1-enylpropanedioate?
The IUPAC name of diethyl 2-but-1-enylpropanedioate (CID 74378053) is diethyl 2-but-1-enylpropanedioate.
What is the SMILES notation for diethyl 2-but-1-enylpropanedioate?
The canonical SMILES for diethyl 2-but-1-enylpropanedioate is CCC=CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-but-1-enylpropanedioate?
The InChIKey is KXKGJZVPFIIIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h7-9H,4-6H2,1-3H3.
What are the key properties of diethyl 2-but-1-enylpropanedioate?
diethyl 2-but-1-enylpropanedioate 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-but-1-enylpropanedioate is sourced from PubChem (CID 74378053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).