methyl 2,3,3-trimethyl-4-oxobutanoate

C8H14O3 — CID 13268643

IUPACmethyl 2,3,3-trimethyl-4-oxobutanoate
SMILESCOC(=O)C(C)C(C)(C)C=O
InChIInChI=1S/C8H14O3/c1-6(7(10)11-4)8(2,3)5-9/h5-6H,1-4H3
InChIKeyBELPWBOTHADTNR-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.02
Rot. Bonds3

About methyl 2,3,3-trimethyl-4-oxobutanoate

methyl 2,3,3-trimethyl-4-oxobutanoate (PubChem CID 13268643) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl 2,3,3-trimethyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2,3,3-trimethyl-4-oxobutanoate
PubChem CID13268643
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl 2,3,3-trimethyl-4-oxobutanoate
SMILESCOC(=O)C(C)C(C)(C)C=O
InChIInChI=1S/C8H14O3/c1-6(7(10)11-4)8(2,3)5-9/h5-6H,1-4H3
InChIKeyBELPWBOTHADTNR-UHFFFAOYSA-N
XLogP1.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2,3,3-trimethyl-4-oxobutanoic acid
CID 88875701
methyl 3,3,3-trihydroxy-2-methylpropanoate
CID 174825227
methyl (2,2,4-trimethyl-1-oxopentan-3-yl) carbonate
CID 57118798
2,2,3,5,6-pentamethyl-4-oxoheptanal
CID 173345274
3-methoxy-2,2-dimethylbutanal
CID 12739595
methyl 3-hydroxy-2,3,5-trimethylhexanoate
CID 62393814
methyl 2,3,3-trimethylhex-4-ynoate
CID 58025224
methyl (2S)-2-formamido-3,3-dimethylbutanoate
CID 89249938
methyl 2-amino-3,3-dimethylpent-4-enoate
CID 22592920
dimethyl 2-(1-aminoethyl)-2-methylpropanedioate
CID 154853473
3-hydroxy-3-methoxy-2,2-dimethylpropanal
CID 123817001
methyl (4R)-4-bromo-3-methanimidoyl-2,3-dimethylpentanoate
CID 166847030

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,3-trimethyl-4-oxobutanoate?
The IUPAC name of methyl 2,3,3-trimethyl-4-oxobutanoate (CID 13268643) is methyl 2,3,3-trimethyl-4-oxobutanoate.
What is the SMILES notation for methyl 2,3,3-trimethyl-4-oxobutanoate?
The canonical SMILES for methyl 2,3,3-trimethyl-4-oxobutanoate is COC(=O)C(C)C(C)(C)C=O.
What is the InChIKey of methyl 2,3,3-trimethyl-4-oxobutanoate?
The InChIKey is BELPWBOTHADTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(7(10)11-4)8(2,3)5-9/h5-6H,1-4H3.
What are the key properties of methyl 2,3,3-trimethyl-4-oxobutanoate?
methyl 2,3,3-trimethyl-4-oxobutanoate has a molecular weight of 158.20 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,3-trimethyl-4-oxobutanoate is sourced from PubChem (CID 13268643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).