(4-cyano-4-hydroxycyclohexyl) 2,2-dimethylpropanoate

C12H19NO3 — CID 102379544

IUPAC(4-cyano-4-hydroxycyclohexyl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCC(O)(C#N)CC1
InChIInChI=1S/C12H19NO3/c1-11(2,3)10(14)16-9-4-6-12(15,8-13)7-5-9/h9,15H,4-7H2,1-3H3
InChIKeyOAQUDHPHRZUAAO-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.77
Rot. Bonds1

About (4-cyano-4-hydroxycyclohexyl) 2,2-dimethylpropanoate

(4-cyano-4-hydroxycyclohexyl) 2,2-dimethylpropanoate (PubChem CID 102379544) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (4-cyano-4-hydroxycyclohexyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-cyano-4-hydroxycyclohexyl) 2,2-dimethylpropanoate
PubChem CID102379544
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(4-cyano-4-hydroxycyclohexyl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCC(O)(C#N)CC1
InChIInChI=1S/C12H19NO3/c1-11(2,3)10(14)16-9-4-6-12(15,8-13)7-5-9/h9,15H,4-7H2,1-3H3
InChIKeyOAQUDHPHRZUAAO-UHFFFAOYSA-N
XLogP1.77
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-3-methylcyclobutyl) 2,2-dimethylpropanoate
CID 118138159
piperidin-4-yl 2,2-dimethylpropanoate;hydrochloride
CID 175355615
(4,4-dimethylcyclohexyl) 2-chloro-2-methylpropanoate
CID 164738028
tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate)
CID 159925265
(4,4-dimethylcyclohexyl) 2-methyl-2-(methylamino)propanoate
CID 114341563
spiro[4.5]decan-8-yl 2-amino-2-methylpropanoate
CID 162724749
1-hydroxycyclopropane-1-carbonitrile
CID 12609619
(2-deuteriooxan-3-yl) 2,2-dimethylpropanoate
CID 15372485
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-dimethylpropanoate
CID 78092709
(4-cyanocyclohexyl) 2,2-dimethylbutanoate
CID 58030563
[3-(2,3,3-trimethylbutan-2-yl)cyclobutyl] 2,2-dimethylpropanoate
CID 90148549
(3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59815523

Frequently Asked Questions

What is the IUPAC name of (4-cyano-4-hydroxycyclohexyl) 2,2-dimethylpropanoate?
The IUPAC name of (4-cyano-4-hydroxycyclohexyl) 2,2-dimethylpropanoate (CID 102379544) is (4-cyano-4-hydroxycyclohexyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-cyano-4-hydroxycyclohexyl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-cyano-4-hydroxycyclohexyl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1CCC(O)(C#N)CC1.
What is the InChIKey of (4-cyano-4-hydroxycyclohexyl) 2,2-dimethylpropanoate?
The InChIKey is OAQUDHPHRZUAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(2,3)10(14)16-9-4-6-12(15,8-13)7-5-9/h9,15H,4-7H2,1-3H3.
What are the key properties of (4-cyano-4-hydroxycyclohexyl) 2,2-dimethylpropanoate?
(4-cyano-4-hydroxycyclohexyl) 2,2-dimethylpropanoate has a molecular weight of 225.29 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-4-hydroxycyclohexyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 102379544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).