dimethyl 2-(2,2-dimethylpropanoyl)-4,4-dimethyl-5-oxoheptanedioate

C16H26O6 — CID 90874854

IUPACdimethyl 2-(2,2-dimethylpropanoyl)-4,4-dimethyl-5-oxoheptanedioate
SMILESCOC(=O)CC(=O)C(C)(C)CC(C(=O)OC)C(=O)C(C)(C)C
InChIInChI=1S/C16H26O6/c1-15(2,3)13(19)10(14(20)22-7)9-16(4,5)11(17)8-12(18)21-6/h10H,8-9H2,1-7H3
InChIKeyAXSOTYHFCPOGCW-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.94
Rot. Bonds7

About dimethyl 2-(2,2-dimethylpropanoyl)-4,4-dimethyl-5-oxoheptanedioate

dimethyl 2-(2,2-dimethylpropanoyl)-4,4-dimethyl-5-oxoheptanedioate (PubChem CID 90874854) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is dimethyl 2-(2,2-dimethylpropanoyl)-4,4-dimethyl-5-oxoheptanedioate.

Molecular Properties

Compound Namedimethyl 2-(2,2-dimethylpropanoyl)-4,4-dimethyl-5-oxoheptanedioate
PubChem CID90874854
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Namedimethyl 2-(2,2-dimethylpropanoyl)-4,4-dimethyl-5-oxoheptanedioate
SMILESCOC(=O)CC(=O)C(C)(C)CC(C(=O)OC)C(=O)C(C)(C)C
InChIInChI=1S/C16H26O6/c1-15(2,3)13(19)10(14(20)22-7)9-16(4,5)11(17)8-12(18)21-6/h10H,8-9H2,1-7H3
InChIKeyAXSOTYHFCPOGCW-UHFFFAOYSA-N
XLogP1.94
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 2-(2,2-dimethylpropanoyl)-4,4-dimethyl-5-oxoheptanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-(2,2-dimethylpropanoyl)pentanedioate
CID 71567746
methyl (3S)-3-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654765
dimethyl 2-methyl-3-oxopentanedioate
CID 10943223
methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride
CID 105481491
dimethyl 2-(2-hydroxy-2,3-dimethylbutyl)propanedioate
CID 114497667
trimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate
CID 176655531
methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654768
methyl 2-(2,2-dimethoxypropanoyl)-5-oxohexanoate
CID 12846924
dimethyl (2R)-2-aminobutanedioate
CID 6994535
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826
methyl 4,4-dimethyl-3-methylidenepentanoate
CID 86181617
3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
CID 141234633

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2,2-dimethylpropanoyl)-4,4-dimethyl-5-oxoheptanedioate?
The IUPAC name of dimethyl 2-(2,2-dimethylpropanoyl)-4,4-dimethyl-5-oxoheptanedioate (CID 90874854) is dimethyl 2-(2,2-dimethylpropanoyl)-4,4-dimethyl-5-oxoheptanedioate.
What is the SMILES notation for dimethyl 2-(2,2-dimethylpropanoyl)-4,4-dimethyl-5-oxoheptanedioate?
The canonical SMILES for dimethyl 2-(2,2-dimethylpropanoyl)-4,4-dimethyl-5-oxoheptanedioate is COC(=O)CC(=O)C(C)(C)CC(C(=O)OC)C(=O)C(C)(C)C.
What is the InChIKey of dimethyl 2-(2,2-dimethylpropanoyl)-4,4-dimethyl-5-oxoheptanedioate?
The InChIKey is AXSOTYHFCPOGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-15(2,3)13(19)10(14(20)22-7)9-16(4,5)11(17)8-12(18)21-6/h10H,8-9H2,1-7H3.
What are the key properties of dimethyl 2-(2,2-dimethylpropanoyl)-4,4-dimethyl-5-oxoheptanedioate?
dimethyl 2-(2,2-dimethylpropanoyl)-4,4-dimethyl-5-oxoheptanedioate has a molecular weight of 314.38 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,2-dimethylpropanoyl)-4,4-dimethyl-5-oxoheptanedioate is sourced from PubChem (CID 90874854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).