Diethyl butylidenepropanedioate

C11H18O4 — CID 276528

IUPACdiethyl 2-butylidenepropanedioate
SMILESCCCC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h8H,4-7H2,1-3H3
InChIKeyHMTIRFYNPBFXRM-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.70
Rot. Bonds8

About Diethyl butylidenepropanedioate

Diethyl butylidenepropanedioate (PubChem CID 276528) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is diethyl 2-butylidenepropanedioate.

Molecular Properties

Compound NameDiethyl butylidenepropanedioate
PubChem CID276528
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namediethyl 2-butylidenepropanedioate
SMILESCCCC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h8H,4-7H2,1-3H3
InChIKeyHMTIRFYNPBFXRM-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity223

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Diethyl butylidenepropanedioate?
The IUPAC name of Diethyl butylidenepropanedioate (CID 276528) is diethyl 2-butylidenepropanedioate.
What is the SMILES notation for Diethyl butylidenepropanedioate?
The canonical SMILES for Diethyl butylidenepropanedioate is CCCC=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of Diethyl butylidenepropanedioate?
The InChIKey is HMTIRFYNPBFXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h8H,4-7H2,1-3H3.
What are the key properties of Diethyl butylidenepropanedioate?
Diethyl butylidenepropanedioate has a molecular weight of 214.26 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Diethyl butylidenepropanedioate is sourced from PubChem (CID 276528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).