(1-cyano-2,3-dimethylbutan-2-yl) acetate

C9H15NO2 — CID 11159562

IUPAC(1-cyano-2,3-dimethylbutan-2-yl) acetate
SMILESCC(=O)OC(C)(CC#N)C(C)C
InChIInChI=1S/C9H15NO2/c1-7(2)9(4,5-6-10)12-8(3)11/h7H,5H2,1-4H3
InChIKeyAADYSYXKBQWLLS-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.88
Rot. Bonds3

About (1-cyano-2,3-dimethylbutan-2-yl) acetate

(1-cyano-2,3-dimethylbutan-2-yl) acetate (PubChem CID 11159562) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (1-cyano-2,3-dimethylbutan-2-yl) acetate.

Molecular Properties

Compound Name(1-cyano-2,3-dimethylbutan-2-yl) acetate
PubChem CID11159562
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(1-cyano-2,3-dimethylbutan-2-yl) acetate
SMILESCC(=O)OC(C)(CC#N)C(C)C
InChIInChI=1S/C9H15NO2/c1-7(2)9(4,5-6-10)12-8(3)11/h7H,5H2,1-4H3
InChIKeyAADYSYXKBQWLLS-UHFFFAOYSA-N
XLogP1.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2,3-dimethyl-6-(4,4,4-trifluorobutoxy)hexan-3-yl] acetate
CID 123273899
2,3-dimethylhex-4-yn-3-yl acetate
CID 2753160
azane;2,3,4-trimethylpentan-3-yl acetate
CID 87190054
(1-chloro-2-cyanopropan-2-yl) acetate
CID 55303868
(2-amino-3-methylbutan-2-yl) acetate
CID 140983582
tert-butyl acetate
CID 159704758
(2-ethoxy-3-methylbutan-2-yl) acetate
CID 141070948
(3-fluoro-2-methylbutan-2-yl) acetate
CID 153406673
ethanol;(3-methyl-2,4-dioxopentan-3-yl) acetate
CID 88995879
2-hydroxy-2-propan-2-ylbutanedinitrile
CID 87093586
tert-butyl acetate;2,2-difluoropropane;2-methylpropane
CID 158638255
3,3,6-trimethyl-4-oxohept-5-enenitrile
CID 130027104

Frequently Asked Questions

What is the IUPAC name of (1-cyano-2,3-dimethylbutan-2-yl) acetate?
The IUPAC name of (1-cyano-2,3-dimethylbutan-2-yl) acetate (CID 11159562) is (1-cyano-2,3-dimethylbutan-2-yl) acetate.
What is the SMILES notation for (1-cyano-2,3-dimethylbutan-2-yl) acetate?
The canonical SMILES for (1-cyano-2,3-dimethylbutan-2-yl) acetate is CC(=O)OC(C)(CC#N)C(C)C.
What is the InChIKey of (1-cyano-2,3-dimethylbutan-2-yl) acetate?
The InChIKey is AADYSYXKBQWLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(2)9(4,5-6-10)12-8(3)11/h7H,5H2,1-4H3.
What are the key properties of (1-cyano-2,3-dimethylbutan-2-yl) acetate?
(1-cyano-2,3-dimethylbutan-2-yl) acetate has a molecular weight of 169.22 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-2,3-dimethylbutan-2-yl) acetate is sourced from PubChem (CID 11159562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).