diethyl 3,3-diacetylhexanedioate

C14H22O6 — CID 58784962

IUPACdiethyl 3,3-diacetylhexanedioate
SMILESCCOC(=O)CCC(CC(=O)OCC)(C(C)=O)C(C)=O
InChIInChI=1S/C14H22O6/c1-5-19-12(17)7-8-14(10(3)15,11(4)16)9-13(18)20-6-2/h5-9H2,1-4H3
InChIKeyXDOAUTYMNUHDHN-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.45
Rot. Bonds9

About diethyl 3,3-diacetylhexanedioate

diethyl 3,3-diacetylhexanedioate (PubChem CID 58784962) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is diethyl 3,3-diacetylhexanedioate.

Molecular Properties

Compound Namediethyl 3,3-diacetylhexanedioate
PubChem CID58784962
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namediethyl 3,3-diacetylhexanedioate
SMILESCCOC(=O)CCC(CC(=O)OCC)(C(C)=O)C(C)=O
InChIInChI=1S/C14H22O6/c1-5-19-12(17)7-8-14(10(3)15,11(4)16)9-13(18)20-6-2/h5-9H2,1-4H3
InChIKeyXDOAUTYMNUHDHN-UHFFFAOYSA-N
XLogP1.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.45
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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Related Compounds

1,4-Diethyl 2-(2-oxopropyl)butanedioate
CID 5463816
Ethyl 5,5-dimethyl-4-oxohexanoate
CID 14090320
Hexanoic acid, 4-acetyl-5-oxo-, ethyl ester
CID 2733934
(R,S)-2-(2-Oxo-propyl)-succinic acid diethyl ester
CID 16758572
Methyl 3,3-dimethyl-5-oxohexanoate
CID 12417695
Dimethyl 4,4-diacetylheptanedioate
CID 539355
Ethyl 2-acetyl-2-methyl-5-oxohexanoate
CID 10910891
2-Acetyl-2-methylpentanedioic acid, 1-ethyl ester 5-methyl ester
CID 575226
Diethyl 2-acetyl-2-(2-formylethyl)succinate
CID 11076554
3-(2-Acetoxyethyl)-2,2-dimethyl-5-oxohexanal
CID 21580135
Methyl 2,2-dimethyl-5-oxohexanoate
CID 10855957
1,1-Cyclopentanedicarboxylic acid, 3-oxo-, diethyl ester
CID 10977226

Frequently Asked Questions

What is the IUPAC name of diethyl 3,3-diacetylhexanedioate?
The IUPAC name of diethyl 3,3-diacetylhexanedioate (CID 58784962) is diethyl 3,3-diacetylhexanedioate.
What is the SMILES notation for diethyl 3,3-diacetylhexanedioate?
The canonical SMILES for diethyl 3,3-diacetylhexanedioate is CCOC(=O)CCC(CC(=O)OCC)(C(C)=O)C(C)=O.
What is the InChIKey of diethyl 3,3-diacetylhexanedioate?
The InChIKey is XDOAUTYMNUHDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-5-19-12(17)7-8-14(10(3)15,11(4)16)9-13(18)20-6-2/h5-9H2,1-4H3.
What are the key properties of diethyl 3,3-diacetylhexanedioate?
diethyl 3,3-diacetylhexanedioate has a molecular weight of 286.32 g/mol, XLogP of 1.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,3-diacetylhexanedioate is sourced from PubChem (CID 58784962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).