3-[cyclohexyl(methyl)azaniumyl]-2,2-dimethylpropanoate

C12H23NO2 — CID 42310250

IUPAC3-[cyclohexyl(methyl)azaniumyl]-2,2-dimethylpropanoate
SMILESC[NH+](CC(C)(C)C(=O)[O-])C1CCCCC1
InChIInChI=1S/C12H23NO2/c1-12(2,11(14)15)9-13(3)10-7-5-4-6-8-10/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyGDKRYSLYURJBRF-UHFFFAOYSA-N
MW213.32 g/mol
LogP-0.39
Rot. Bonds4

About 3-[cyclohexyl(methyl)azaniumyl]-2,2-dimethylpropanoate

3-[cyclohexyl(methyl)azaniumyl]-2,2-dimethylpropanoate (PubChem CID 42310250) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-[cyclohexyl(methyl)azaniumyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[cyclohexyl(methyl)azaniumyl]-2,2-dimethylpropanoate
PubChem CID42310250
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3-[cyclohexyl(methyl)azaniumyl]-2,2-dimethylpropanoate
SMILESC[NH+](CC(C)(C)C(=O)[O-])C1CCCCC1
InChIInChI=1S/C12H23NO2/c1-12(2,11(14)15)9-13(3)10-7-5-4-6-8-10/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyGDKRYSLYURJBRF-UHFFFAOYSA-N
XLogP-0.39
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[[cyclohexyl(methyl)azaniumyl]methyl]phenyl]acetate
CID 42260200
2-cyclohexyl-2-methylpropanoate
CID 57470554
3-[cyclohexyl(ethyl)azaniumyl]propanoate
CID 42307541
strontium bis(2,2,3,3-tetracyclohexylbutanoate)
CID 139989805
cyclohexylazanium;2,2,2-trifluoroacetate
CID 69179131
bis(2,2-dimethyloctanoate);platinum(2+);trans-(1S,2S)-cyclohexane-1,2-diamine
CID 14801299
copper bis(2,2-dimethylbutanoate)
CID 158983078
carbanylium;2,2-dimethylbutanoate
CID 157088844
cyclohexylazanium;carbonate
CID 15793122
azanium 2,2-dimethylbutanoate
CID 90967382
[2-[2-[2-(4-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-cyclohexyl-methylazanium
CID 7998367
[2-[[2-(2-benzoylhydrazinyl)-2-oxoethyl]amino]phenyl]methyl-cyclohexyl-methylazanium
CID 7987477

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl(methyl)azaniumyl]-2,2-dimethylpropanoate?
The IUPAC name of 3-[cyclohexyl(methyl)azaniumyl]-2,2-dimethylpropanoate (CID 42310250) is 3-[cyclohexyl(methyl)azaniumyl]-2,2-dimethylpropanoate.
What is the SMILES notation for 3-[cyclohexyl(methyl)azaniumyl]-2,2-dimethylpropanoate?
The canonical SMILES for 3-[cyclohexyl(methyl)azaniumyl]-2,2-dimethylpropanoate is C[NH+](CC(C)(C)C(=O)[O-])C1CCCCC1.
What is the InChIKey of 3-[cyclohexyl(methyl)azaniumyl]-2,2-dimethylpropanoate?
The InChIKey is GDKRYSLYURJBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-12(2,11(14)15)9-13(3)10-7-5-4-6-8-10/h10H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 3-[cyclohexyl(methyl)azaniumyl]-2,2-dimethylpropanoate?
3-[cyclohexyl(methyl)azaniumyl]-2,2-dimethylpropanoate has a molecular weight of 213.32 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(methyl)azaniumyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 42310250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).