dimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate

C10H16O5 — CID 15759046

IUPACdimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)(C)C(C)=O
InChIInChI=1S/C10H16O5/c1-6(11)10(2,3)7(8(12)14-4)9(13)15-5/h7H,1-5H3
InChIKeyWQCVUHMDHAFOTA-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.56
Rot. Bonds4

About dimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate

dimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate (PubChem CID 15759046) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is dimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate
PubChem CID15759046
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namedimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)(C)C(C)=O
InChIInChI=1S/C10H16O5/c1-6(11)10(2,3)7(8(12)14-4)9(13)15-5/h7H,1-5H3
InChIKeyWQCVUHMDHAFOTA-UHFFFAOYSA-N
XLogP0.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methoxycarbonyl-3,3-dimethylbutanoate
CID 71347352
(4S)-4-bromo-4-methoxy-3,3-dimethylbutan-2-one
CID 135368669
methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
CID 10953657
tetramethyl 1-iodoethane-1,1,2,2-tetracarboxylate
CID 3359469
methyl (2R)-3-acetamido-2-hydroxy-3-methylbutanoate
CID 102460935
methyl 3-fluoro-2-hydroxy-3-methylbutanoate
CID 15136874
dimethyl 3-amino-2,2,4,4-tetramethylpentanedioate
CID 105489493
dimethyl (2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxy]butanedioate
CID 14143488
methyl 3,3,3-trifluoro-2-methoxycarbothioylpropanoate
CID 547908
dimethyl 2-(2-methyloctan-2-yl)propanedioate
CID 137470505
N-(3,3-dimethyl-4-oxopentan-2-yl)acetamide
CID 20643032
ditert-butyl methyl methanetricarboxylate
CID 45278404

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate?
The IUPAC name of dimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate (CID 15759046) is dimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate?
The canonical SMILES for dimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate is COC(=O)C(C(=O)OC)C(C)(C)C(C)=O.
What is the InChIKey of dimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate?
The InChIKey is WQCVUHMDHAFOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-6(11)10(2,3)7(8(12)14-4)9(13)15-5/h7H,1-5H3.
What are the key properties of dimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate?
dimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate has a molecular weight of 216.23 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate is sourced from PubChem (CID 15759046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).