diethyl 2,5-dimethylidenehexanedioate

C12H18O4 — CID 14089281

IUPACdiethyl 2,5-dimethylidenehexanedioate
SMILESC=C(CCC(=C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-5-15-11(13)9(3)7-8-10(4)12(14)16-6-2/h3-8H2,1-2H3
InChIKeyYXXNCVFJECWRRF-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.01
Rot. Bonds7

About diethyl 2,5-dimethylidenehexanedioate

diethyl 2,5-dimethylidenehexanedioate (PubChem CID 14089281) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is diethyl 2,5-dimethylidenehexanedioate.

Molecular Properties

Compound Namediethyl 2,5-dimethylidenehexanedioate
PubChem CID14089281
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namediethyl 2,5-dimethylidenehexanedioate
SMILESC=C(CCC(=C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-5-15-11(13)9(3)7-8-10(4)12(14)16-6-2/h3-8H2,1-2H3
InChIKeyYXXNCVFJECWRRF-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-dimethylidenehexanedioate?
The IUPAC name of diethyl 2,5-dimethylidenehexanedioate (CID 14089281) is diethyl 2,5-dimethylidenehexanedioate.
What is the SMILES notation for diethyl 2,5-dimethylidenehexanedioate?
The canonical SMILES for diethyl 2,5-dimethylidenehexanedioate is C=C(CCC(=C)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2,5-dimethylidenehexanedioate?
The InChIKey is YXXNCVFJECWRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-15-11(13)9(3)7-8-10(4)12(14)16-6-2/h3-8H2,1-2H3.
What are the key properties of diethyl 2,5-dimethylidenehexanedioate?
diethyl 2,5-dimethylidenehexanedioate has a molecular weight of 226.27 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-dimethylidenehexanedioate is sourced from PubChem (CID 14089281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).