dimethyl 4,4-diacetylheptanedioate

C13H20O6 — CID 539355

IUPACdimethyl 4,4-diacetylheptanedioate
SMILESCOC(=O)CCC(CCC(=O)OC)(C(C)=O)C(C)=O
InChIInChI=1S/C13H20O6/c1-9(14)13(10(2)15,7-5-11(16)18-3)8-6-12(17)19-4/h5-8H2,1-4H3
InChIKeyTWNIDYQXIMXRSZ-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.06
Rot. Bonds8

About dimethyl 4,4-diacetylheptanedioate

dimethyl 4,4-diacetylheptanedioate (PubChem CID 539355) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is dimethyl 4,4-diacetylheptanedioate.

Molecular Properties

Compound Namedimethyl 4,4-diacetylheptanedioate
PubChem CID539355
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namedimethyl 4,4-diacetylheptanedioate
SMILESCOC(=O)CCC(CCC(=O)OC)(C(C)=O)C(C)=O
InChIInChI=1S/C13H20O6/c1-9(14)13(10(2)15,7-5-11(16)18-3)8-6-12(17)19-4/h5-8H2,1-4H3
InChIKeyTWNIDYQXIMXRSZ-UHFFFAOYSA-N
XLogP1.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4,4-diacetylheptanedioate?
The IUPAC name of dimethyl 4,4-diacetylheptanedioate (CID 539355) is dimethyl 4,4-diacetylheptanedioate.
What is the SMILES notation for dimethyl 4,4-diacetylheptanedioate?
The canonical SMILES for dimethyl 4,4-diacetylheptanedioate is COC(=O)CCC(CCC(=O)OC)(C(C)=O)C(C)=O.
What is the InChIKey of dimethyl 4,4-diacetylheptanedioate?
The InChIKey is TWNIDYQXIMXRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-9(14)13(10(2)15,7-5-11(16)18-3)8-6-12(17)19-4/h5-8H2,1-4H3.
What are the key properties of dimethyl 4,4-diacetylheptanedioate?
dimethyl 4,4-diacetylheptanedioate has a molecular weight of 272.30 g/mol, XLogP of 1.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,4-diacetylheptanedioate is sourced from PubChem (CID 539355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).