(4-cyanocyclohexyl) 2,2-dimethylbutanoate

C13H21NO2 — CID 58030563

IUPAC(4-cyanocyclohexyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC(C#N)CC1
InChIInChI=1S/C13H21NO2/c1-4-13(2,3)12(15)16-11-7-5-10(9-14)6-8-11/h10-11H,4-8H2,1-3H3
InChIKeyMGYPWGDBEQDGFO-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.05
Rot. Bonds3

About (4-cyanocyclohexyl) 2,2-dimethylbutanoate

(4-cyanocyclohexyl) 2,2-dimethylbutanoate (PubChem CID 58030563) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (4-cyanocyclohexyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-cyanocyclohexyl) 2,2-dimethylbutanoate
PubChem CID58030563
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(4-cyanocyclohexyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC(C#N)CC1
InChIInChI=1S/C13H21NO2/c1-4-13(2,3)12(15)16-11-7-5-10(9-14)6-8-11/h10-11H,4-8H2,1-3H3
InChIKeyMGYPWGDBEQDGFO-UHFFFAOYSA-N
XLogP3.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-cyanocyclohexyl) 2,2-dimethylbutanoate?
The IUPAC name of (4-cyanocyclohexyl) 2,2-dimethylbutanoate (CID 58030563) is (4-cyanocyclohexyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (4-cyanocyclohexyl) 2,2-dimethylbutanoate?
The canonical SMILES for (4-cyanocyclohexyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCC(C#N)CC1.
What is the InChIKey of (4-cyanocyclohexyl) 2,2-dimethylbutanoate?
The InChIKey is MGYPWGDBEQDGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-13(2,3)12(15)16-11-7-5-10(9-14)6-8-11/h10-11H,4-8H2,1-3H3.
What are the key properties of (4-cyanocyclohexyl) 2,2-dimethylbutanoate?
(4-cyanocyclohexyl) 2,2-dimethylbutanoate has a molecular weight of 223.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanocyclohexyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 58030563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).