2-cyanoethyl 4,4-dimethyl-2-propan-2-ylpentanoate

C13H23NO2 — CID 88560404

IUPAC2-cyanoethyl 4,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(CC(C)(C)C)C(=O)OCCC#N
InChIInChI=1S/C13H23NO2/c1-10(2)11(9-13(3,4)5)12(15)16-8-6-7-14/h10-11H,6,8-9H2,1-5H3
InChIKeyMTBFLVFTQZTKKN-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.15
Rot. Bonds5

About 2-cyanoethyl 4,4-dimethyl-2-propan-2-ylpentanoate

2-cyanoethyl 4,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 88560404) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-cyanoethyl 4,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name2-cyanoethyl 4,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID88560404
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-cyanoethyl 4,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(CC(C)(C)C)C(=O)OCCC#N
InChIInChI=1S/C13H23NO2/c1-10(2)11(9-13(3,4)5)12(15)16-8-6-7-14/h10-11H,6,8-9H2,1-5H3
InChIKeyMTBFLVFTQZTKKN-UHFFFAOYSA-N
XLogP3.15
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.15
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 2-(2,2-dimethylpropyl)-3,3-dimethylpentanoate
CID 134267923
(4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxyheptyl) 4,4-dimethyl-2-propan-2-ylpentanoate
CID 145493688
2-cyanoethyl 2,2,3,3-tetramethylbutanoate
CID 20593685
ethyl 2-(cyanomethyl)-3-methylbutanoate
CID 134955615
2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 2748435
2-cyanoethyl 2-phenylpropanoate
CID 172839466
2-cyanoethyl 5-cyano-2,2-dimethylpentanoate
CID 88550008
2-cyanoethyl 2-formyloxypropanoate
CID 88550759
azane;2-cyanoethyl hydrogen carbonate
CID 174589632
bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate
CID 22241877
2-cyanoethyl acetate;ethane
CID 145130643
1,3-dicyanopropan-2-yl 2-tert-butyl-4,4-dimethylpentanoate
CID 143828538

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 4,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of 2-cyanoethyl 4,4-dimethyl-2-propan-2-ylpentanoate (CID 88560404) is 2-cyanoethyl 4,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 2-cyanoethyl 4,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for 2-cyanoethyl 4,4-dimethyl-2-propan-2-ylpentanoate is CC(C)C(CC(C)(C)C)C(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl 4,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is MTBFLVFTQZTKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(2)11(9-13(3,4)5)12(15)16-8-6-7-14/h10-11H,6,8-9H2,1-5H3.
What are the key properties of 2-cyanoethyl 4,4-dimethyl-2-propan-2-ylpentanoate?
2-cyanoethyl 4,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 225.33 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 4,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 88560404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).