(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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Related Compounds

methane;piperidin-4-yl 2,2-dimethylbutanoate
CID 158089373
[4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate
CID 58040859
[4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2,2-dimethylbutanoate
CID 59837076
[4-(ethylsulfonylamino)cyclohexyl] 2,2-dimethylbutanoate
CID 118346143
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
(3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59815523
(2-cyclopropyloxy-2-oxoethyl) 2,2-dimethylbutanoate
CID 118132262
1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile
CID 62897348
[4-(2-methylprop-2-enoylamino)cyclohexyl] 2,2-dimethylbutanoate
CID 58715983
(5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 59815472
[4-(4-cyanocyclohexyl)cyclohexyl] heptanoate
CID 57187482
[4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate
CID 167379758

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).