2-cyanoethyl 2-(2,2-dimethylpropyl)-3,3-dimethylpentanoate

C15H27NO2 — CID 134267923

IUPAC2-cyanoethyl 2-(2,2-dimethylpropyl)-3,3-dimethylpentanoate
SMILESCCC(C)(C)C(CC(C)(C)C)C(=O)OCCC#N
InChIInChI=1S/C15H27NO2/c1-7-15(5,6)12(11-14(2,3)4)13(17)18-10-8-9-16/h12H,7-8,10-11H2,1-6H3
InChIKeyDUNTUOQALAWTPP-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.93
Rot. Bonds6

About 2-cyanoethyl 2-(2,2-dimethylpropyl)-3,3-dimethylpentanoate

2-cyanoethyl 2-(2,2-dimethylpropyl)-3,3-dimethylpentanoate (PubChem CID 134267923) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-cyanoethyl 2-(2,2-dimethylpropyl)-3,3-dimethylpentanoate.

Molecular Properties

Compound Name2-cyanoethyl 2-(2,2-dimethylpropyl)-3,3-dimethylpentanoate
PubChem CID134267923
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name2-cyanoethyl 2-(2,2-dimethylpropyl)-3,3-dimethylpentanoate
SMILESCCC(C)(C)C(CC(C)(C)C)C(=O)OCCC#N
InChIInChI=1S/C15H27NO2/c1-7-15(5,6)12(11-14(2,3)4)13(17)18-10-8-9-16/h12H,7-8,10-11H2,1-6H3
InChIKeyDUNTUOQALAWTPP-UHFFFAOYSA-N
XLogP3.93
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoethyl 4,4-dimethyl-2-propan-2-ylpentanoate
CID 88560404
2-methoxyethyl 2-ethyl-3,3-dimethylpentanoate
CID 142740056
bis(2-cyanoethyl) 2-ethyl-2-fluoropropanedioate
CID 130219597
2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 2748435
2-cyanoethyl 2,2,3,3-tetramethylbutanoate
CID 20593685
2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate
CID 166861272
2-cyanoethyl 5-cyano-2,2-dimethylpentanoate
CID 88550008
butyl 3,3-dimethyl-2-propylpentanoate
CID 174689117
2-cyanoethyl acetate;ethane
CID 145130643
1,3-dicyanopropan-2-yl 2-tert-butyl-4,4-dimethylpentanoate
CID 143828538
2-cyanoethyl 2-(aminomethyl)-4-ethoxybutanoate
CID 150260074
octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate
CID 140595854

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2-(2,2-dimethylpropyl)-3,3-dimethylpentanoate?
The IUPAC name of 2-cyanoethyl 2-(2,2-dimethylpropyl)-3,3-dimethylpentanoate (CID 134267923) is 2-cyanoethyl 2-(2,2-dimethylpropyl)-3,3-dimethylpentanoate.
What is the SMILES notation for 2-cyanoethyl 2-(2,2-dimethylpropyl)-3,3-dimethylpentanoate?
The canonical SMILES for 2-cyanoethyl 2-(2,2-dimethylpropyl)-3,3-dimethylpentanoate is CCC(C)(C)C(CC(C)(C)C)C(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl 2-(2,2-dimethylpropyl)-3,3-dimethylpentanoate?
The InChIKey is DUNTUOQALAWTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-7-15(5,6)12(11-14(2,3)4)13(17)18-10-8-9-16/h12H,7-8,10-11H2,1-6H3.
What are the key properties of 2-cyanoethyl 2-(2,2-dimethylpropyl)-3,3-dimethylpentanoate?
2-cyanoethyl 2-(2,2-dimethylpropyl)-3,3-dimethylpentanoate has a molecular weight of 253.39 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2-(2,2-dimethylpropyl)-3,3-dimethylpentanoate is sourced from PubChem (CID 134267923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).