methyl 2-tert-butyl-2,3,3-trimethylbutanoate

C12H24O2 — CID 12696477

IUPACmethyl 2-tert-butyl-2,3,3-trimethylbutanoate
SMILESCOC(=O)C(C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-10(2,3)12(7,9(13)14-8)11(4,5)6/h1-8H3
InChIKeyMMWWQYAHCVMTDI-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.26
Rot. Bonds1

About methyl 2-tert-butyl-2,3,3-trimethylbutanoate

methyl 2-tert-butyl-2,3,3-trimethylbutanoate (PubChem CID 12696477) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is methyl 2-tert-butyl-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Namemethyl 2-tert-butyl-2,3,3-trimethylbutanoate
PubChem CID12696477
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Namemethyl 2-tert-butyl-2,3,3-trimethylbutanoate
SMILESCOC(=O)C(C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-10(2,3)12(7,9(13)14-8)11(4,5)6/h1-8H3
InChIKeyMMWWQYAHCVMTDI-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

dimethyl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 151999350
dimethyl 2-iodo-2-methylpropanedioate
CID 23080719
methyl 2-methoxy-2,3-dimethylbutanoate
CID 59972485
2,2-dimethylpropyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 153493812
methyl 2-methyl-2-(sulfanylamino)propanoate
CID 59695497
3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate
CID 139054712
methyl 2-methyl-2-((111C)methylamino)propanoate
CID 10534687
methyl 2,2-diaminopropanoate;dihydrochloride
CID 142678303
methyl 2-tert-butyl-2-(methoxymethyl)-3,3-dimethylbutanoate
CID 87162780
methyl (2R)-2-amino-2-bromopropanoate
CID 87903437
methyl 2-bromo-2-chloropropanoate
CID 11052670
3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride
CID 88675587

Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butyl-2,3,3-trimethylbutanoate?
The IUPAC name of methyl 2-tert-butyl-2,3,3-trimethylbutanoate (CID 12696477) is methyl 2-tert-butyl-2,3,3-trimethylbutanoate.
What is the SMILES notation for methyl 2-tert-butyl-2,3,3-trimethylbutanoate?
The canonical SMILES for methyl 2-tert-butyl-2,3,3-trimethylbutanoate is COC(=O)C(C)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl 2-tert-butyl-2,3,3-trimethylbutanoate?
The InChIKey is MMWWQYAHCVMTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-10(2,3)12(7,9(13)14-8)11(4,5)6/h1-8H3.
What are the key properties of methyl 2-tert-butyl-2,3,3-trimethylbutanoate?
methyl 2-tert-butyl-2,3,3-trimethylbutanoate has a molecular weight of 200.32 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butyl-2,3,3-trimethylbutanoate is sourced from PubChem (CID 12696477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).