tert-butyl 5-cyano-3,3-dimethylpentanoate

C12H21NO2 — CID 174438691

IUPACtert-butyl 5-cyano-3,3-dimethylpentanoate
SMILESCC(C)(CCC#N)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO2/c1-11(2,3)15-10(14)9-12(4,5)7-6-8-13/h6-7,9H2,1-5H3
InChIKeyZTAUIZUNCMFNGD-UHFFFAOYSA-N
MW211.30 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl 5-cyano-3,3-dimethylpentanoate

tert-butyl 5-cyano-3,3-dimethylpentanoate (PubChem CID 174438691) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl 5-cyano-3,3-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl 5-cyano-3,3-dimethylpentanoate
PubChem CID174438691
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl 5-cyano-3,3-dimethylpentanoate
SMILESCC(C)(CCC#N)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO2/c1-11(2,3)15-10(14)9-12(4,5)7-6-8-13/h6-7,9H2,1-5H3
InChIKeyZTAUIZUNCMFNGD-UHFFFAOYSA-N
XLogP3.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-bromo-3,3-dimethylpentanoate
CID 167718322
methyl 6-cyano-4,4-dimethylhexanoate
CID 134916424
3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 15631255
4,4,6-trimethylhept-6-enenitrile
CID 163774167
tert-butyl 5-bromo-3,3,5-trimethylhexanoate
CID 166705206
tert-butyl 3,3,5-trimethylheptanoate
CID 90721899
tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184
tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate
CID 103818452
tert-butyl N-[2-[(4-cyano-2,2-dimethylbutyl)amino]ethyl]-N-methylcarbamate
CID 103698954
tert-butyl 4-hydrazinyl-3,3-dimethylbutanoate
CID 87168072
tert-butyl 2-(cyanomethylamino)acetate
CID 91827792
tert-butyl 3-[2-cyanoethyl(ethyl)amino]propanoate
CID 115669561

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyano-3,3-dimethylpentanoate?
The IUPAC name of tert-butyl 5-cyano-3,3-dimethylpentanoate (CID 174438691) is tert-butyl 5-cyano-3,3-dimethylpentanoate.
What is the SMILES notation for tert-butyl 5-cyano-3,3-dimethylpentanoate?
The canonical SMILES for tert-butyl 5-cyano-3,3-dimethylpentanoate is CC(C)(CCC#N)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-cyano-3,3-dimethylpentanoate?
The InChIKey is ZTAUIZUNCMFNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-11(2,3)15-10(14)9-12(4,5)7-6-8-13/h6-7,9H2,1-5H3.
What are the key properties of tert-butyl 5-cyano-3,3-dimethylpentanoate?
tert-butyl 5-cyano-3,3-dimethylpentanoate has a molecular weight of 211.30 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyano-3,3-dimethylpentanoate is sourced from PubChem (CID 174438691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).