diethyl 2,6-dimethylideneheptanedioate

C13H20O4 — CID 3017946

IUPACdiethyl 2,6-dimethylideneheptanedioate
SMILESC=C(CCCC(=C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-5-16-12(14)10(3)8-7-9-11(4)13(15)17-6-2/h3-9H2,1-2H3
InChIKeyYBLZFSKXSXBQKF-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.40
Rot. Bonds8

About diethyl 2,6-dimethylideneheptanedioate

diethyl 2,6-dimethylideneheptanedioate (PubChem CID 3017946) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl 2,6-dimethylideneheptanedioate.

Molecular Properties

Compound Namediethyl 2,6-dimethylideneheptanedioate
PubChem CID3017946
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl 2,6-dimethylideneheptanedioate
SMILESC=C(CCCC(=C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-5-16-12(14)10(3)8-7-9-11(4)13(15)17-6-2/h3-9H2,1-2H3
InChIKeyYBLZFSKXSXBQKF-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.40
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 2,6-dimethylideneheptanedioate?
The IUPAC name of diethyl 2,6-dimethylideneheptanedioate (CID 3017946) is diethyl 2,6-dimethylideneheptanedioate.
What is the SMILES notation for diethyl 2,6-dimethylideneheptanedioate?
The canonical SMILES for diethyl 2,6-dimethylideneheptanedioate is C=C(CCCC(=C)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2,6-dimethylideneheptanedioate?
The InChIKey is YBLZFSKXSXBQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-16-12(14)10(3)8-7-9-11(4)13(15)17-6-2/h3-9H2,1-2H3.
What are the key properties of diethyl 2,6-dimethylideneheptanedioate?
diethyl 2,6-dimethylideneheptanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethylideneheptanedioate is sourced from PubChem (CID 3017946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).