dimethyl 4-acetyl-2,6-dimethylideneheptanedioate

C13H18O5 — CID 54762735

IUPACdimethyl 4-acetyl-2,6-dimethylideneheptanedioate
SMILESC=C(CC(CC(=C)C(=O)OC)C(C)=O)C(=O)OC
InChIInChI=1S/C13H18O5/c1-8(12(15)17-4)6-11(10(3)14)7-9(2)13(16)18-5/h11H,1-2,6-7H2,3-5H3
InChIKeyRWXAEOFGZFDEJY-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.43
Rot. Bonds7

About dimethyl 4-acetyl-2,6-dimethylideneheptanedioate

dimethyl 4-acetyl-2,6-dimethylideneheptanedioate (PubChem CID 54762735) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is dimethyl 4-acetyl-2,6-dimethylideneheptanedioate.

Molecular Properties

Compound Namedimethyl 4-acetyl-2,6-dimethylideneheptanedioate
PubChem CID54762735
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namedimethyl 4-acetyl-2,6-dimethylideneheptanedioate
SMILESC=C(CC(CC(=C)C(=O)OC)C(C)=O)C(=O)OC
InChIInChI=1S/C13H18O5/c1-8(12(15)17-4)6-11(10(3)14)7-9(2)13(16)18-5/h11H,1-2,6-7H2,3-5H3
InChIKeyRWXAEOFGZFDEJY-UHFFFAOYSA-N
XLogP1.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl 4-acetyl-2,6-dimethylideneheptanedioate?
The IUPAC name of dimethyl 4-acetyl-2,6-dimethylideneheptanedioate (CID 54762735) is dimethyl 4-acetyl-2,6-dimethylideneheptanedioate.
What is the SMILES notation for dimethyl 4-acetyl-2,6-dimethylideneheptanedioate?
The canonical SMILES for dimethyl 4-acetyl-2,6-dimethylideneheptanedioate is C=C(CC(CC(=C)C(=O)OC)C(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 4-acetyl-2,6-dimethylideneheptanedioate?
The InChIKey is RWXAEOFGZFDEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-8(12(15)17-4)6-11(10(3)14)7-9(2)13(16)18-5/h11H,1-2,6-7H2,3-5H3.
What are the key properties of dimethyl 4-acetyl-2,6-dimethylideneheptanedioate?
dimethyl 4-acetyl-2,6-dimethylideneheptanedioate has a molecular weight of 254.28 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-acetyl-2,6-dimethylideneheptanedioate is sourced from PubChem (CID 54762735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).