2-cyanoethyl 2,2,3,3-tetramethylbutanoate

C11H19NO2 — CID 20593685

IUPAC2-cyanoethyl 2,2,3,3-tetramethylbutanoate
SMILESCC(C)(C)C(C)(C)C(=O)OCCC#N
InChIInChI=1S/C11H19NO2/c1-10(2,3)11(4,5)9(13)14-8-6-7-12/h6,8H2,1-5H3
InChIKeyVSBDVPGHGXYFRA-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.52
Rot. Bonds3

About 2-cyanoethyl 2,2,3,3-tetramethylbutanoate

2-cyanoethyl 2,2,3,3-tetramethylbutanoate (PubChem CID 20593685) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-cyanoethyl 2,2,3,3-tetramethylbutanoate.

Molecular Properties

Compound Name2-cyanoethyl 2,2,3,3-tetramethylbutanoate
PubChem CID20593685
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name2-cyanoethyl 2,2,3,3-tetramethylbutanoate
SMILESCC(C)(C)C(C)(C)C(=O)OCCC#N
InChIInChI=1S/C11H19NO2/c1-10(2,3)11(4,5)9(13)14-8-6-7-12/h6,8H2,1-5H3
InChIKeyVSBDVPGHGXYFRA-UHFFFAOYSA-N
XLogP2.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-cyanoethyl 2,2,3,3-tetramethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyanoethyl 5-cyano-2,2-dimethylpentanoate
CID 88550008
bis(2-cyanoethyl) 2-ethyl-2-fluoropropanedioate
CID 130219597
2-cyanoethyl acetate;ethane
CID 145130643
butyl 2,2,3,3-tetramethylbutanoate;ethane
CID 144536204
2-[methyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]amino]ethyl 2,2,3,3-tetramethylbutanoate
CID 20759309
2-cyanoethyl 2-(aminomethyl)-4-methoxy-2-(2-methoxyethyl)butanoate
CID 150676508
2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 2748435
2-cyanoethyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 163174545
2-cyanoethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 71672357
azane;2-cyanoethyl hydrogen carbonate
CID 174589632
2-cyanoethyl 4,4-dimethyl-2-propan-2-ylpentanoate
CID 88560404
4-oxo-4-[2-(2,2,3,3-tetramethylbutanoyloxy)ethoxy]butanoic acid
CID 146297894

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2,2,3,3-tetramethylbutanoate?
The IUPAC name of 2-cyanoethyl 2,2,3,3-tetramethylbutanoate (CID 20593685) is 2-cyanoethyl 2,2,3,3-tetramethylbutanoate.
What is the SMILES notation for 2-cyanoethyl 2,2,3,3-tetramethylbutanoate?
The canonical SMILES for 2-cyanoethyl 2,2,3,3-tetramethylbutanoate is CC(C)(C)C(C)(C)C(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl 2,2,3,3-tetramethylbutanoate?
The InChIKey is VSBDVPGHGXYFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-10(2,3)11(4,5)9(13)14-8-6-7-12/h6,8H2,1-5H3.
What are the key properties of 2-cyanoethyl 2,2,3,3-tetramethylbutanoate?
2-cyanoethyl 2,2,3,3-tetramethylbutanoate has a molecular weight of 197.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2,2,3,3-tetramethylbutanoate is sourced from PubChem (CID 20593685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).