tert-butyl 2,2,4-trimethylpentanoate

C12H24O2 — CID 91303202

IUPACtert-butyl 2,2,4-trimethylpentanoate
SMILESCC(C)CC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24O2/c1-9(2)8-12(6,7)10(13)14-11(3,4)5/h9H,8H2,1-7H3
InChIKeyTYHVHIWCWCLFIR-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.40
Rot. Bonds3

About tert-butyl 2,2,4-trimethylpentanoate

tert-butyl 2,2,4-trimethylpentanoate (PubChem CID 91303202) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is tert-butyl 2,2,4-trimethylpentanoate.

Molecular Properties

Compound Nametert-butyl 2,2,4-trimethylpentanoate
PubChem CID91303202
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Nametert-butyl 2,2,4-trimethylpentanoate
SMILESCC(C)CC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24O2/c1-9(2)8-12(6,7)10(13)14-11(3,4)5/h9H,8H2,1-7H3
InChIKeyTYHVHIWCWCLFIR-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,3-trimethylpentan-3-yl 2,2,4-trimethylpentanoate
CID 123798654
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
tert-butyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 88590008
3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate
CID 142841026
(2S)-4-methyl-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 122703475
methoxysilyl 2,2,4-trimethylpentanoate
CID 174849362
3,3,5-trimethylhexan-2-one
CID 2776079
tert-butyl 4-hydroxy-2,2-dimethylbutanoate
CID 150945134
tert-butyl (2R)-2-aminooxy-2-(methoxymethyl)-4-methylpentanoate
CID 125458752
tert-butyl 3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-2,2-dimethylpropanoate
CID 131991132
(1-methylcyclopentyl) 2,2,4-trimethylpentanoate
CID 148692117
tert-butyl 3-(2-chloropropanoylamino)-2,2-dimethylpropanoate
CID 146082025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,4-trimethylpentanoate?
The IUPAC name of tert-butyl 2,2,4-trimethylpentanoate (CID 91303202) is tert-butyl 2,2,4-trimethylpentanoate.
What is the SMILES notation for tert-butyl 2,2,4-trimethylpentanoate?
The canonical SMILES for tert-butyl 2,2,4-trimethylpentanoate is CC(C)CC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2,4-trimethylpentanoate?
The InChIKey is TYHVHIWCWCLFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-9(2)8-12(6,7)10(13)14-11(3,4)5/h9H,8H2,1-7H3.
What are the key properties of tert-butyl 2,2,4-trimethylpentanoate?
tert-butyl 2,2,4-trimethylpentanoate has a molecular weight of 200.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,4-trimethylpentanoate is sourced from PubChem (CID 91303202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).