3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate

C12H18O7 — CID 139054712

IUPAC3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate
SMILESCOC(=O)C(C)(C)C(=O)OC(=O)C(C)(C)C(=O)OC
InChIInChI=1S/C12H18O7/c1-11(2,7(13)17-5)9(15)19-10(16)12(3,4)8(14)18-6/h1-6H3
InChIKeyKGESWRZHHOFULR-UHFFFAOYSA-N
MW274.27 g/mol
LogP0.45
Rot. Bonds4

About 3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate

3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate (PubChem CID 139054712) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is 3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate
PubChem CID139054712
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate
SMILESCOC(=O)C(C)(C)C(=O)OC(=O)C(C)(C)C(=O)OC
InChIInChI=1S/C12H18O7/c1-11(2,7(13)17-5)9(15)19-10(16)12(3,4)8(14)18-6/h1-6H3
InChIKeyKGESWRZHHOFULR-UHFFFAOYSA-N
XLogP0.45
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride
CID 88675587
methyl 3-[tert-butyl(methyl)amino]-2,2-dimethyl-3-oxopropanoate
CID 115174771
dimethyl 3-amino-2,2,4,4-tetramethylpentanedioate
CID 105489493
dimethyl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 151999350
dimethyl 2-iodo-2-methylpropanedioate
CID 23080719
methyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 12696477
methyl 3-amino-3-imino-2,2-dimethylpropanoate;hydrochloride
CID 170558694
CID 59310827
CID 59310827
methyl 2-methyl-2-(sulfanylamino)propanoate
CID 59695497
methyl 2,2-diaminopropanoate;dihydrochloride
CID 142678303
methyl 2-methyl-2-((111C)methylamino)propanoate
CID 10534687
methyl 2,2,6-trimethyl-3-oxoheptanoate
CID 91150314

Frequently Asked Questions

What is the IUPAC name of 3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate?
The IUPAC name of 3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate (CID 139054712) is 3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate.
What is the SMILES notation for 3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate?
The canonical SMILES for 3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate is COC(=O)C(C)(C)C(=O)OC(=O)C(C)(C)C(=O)OC.
What is the InChIKey of 3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate?
The InChIKey is KGESWRZHHOFULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7/c1-11(2,7(13)17-5)9(15)19-10(16)12(3,4)8(14)18-6/h1-6H3.
What are the key properties of 3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate?
3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate has a molecular weight of 274.27 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate is sourced from PubChem (CID 139054712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).