[3,3,5-trimethyl-5-(2-methylpropyl)cyclohexyl] cyanate

C14H25NO — CID 162758456

IUPAC[3,3,5-trimethyl-5-(2-methylpropyl)cyclohexyl] cyanate
SMILESCC(C)CC1(C)CC(OC#N)CC(C)(C)C1
InChIInChI=1S/C14H25NO/c1-11(2)6-14(5)8-12(16-10-15)7-13(3,4)9-14/h11-12H,6-9H2,1-5H3
InChIKeyNREPENIUEXZZHS-UHFFFAOYSA-N
MW223.36 g/mol
LogP4.12
Rot. Bonds3

About [3,3,5-trimethyl-5-(2-methylpropyl)cyclohexyl] cyanate

[3,3,5-trimethyl-5-(2-methylpropyl)cyclohexyl] cyanate (PubChem CID 162758456) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is [3,3,5-trimethyl-5-(2-methylpropyl)cyclohexyl] cyanate.

Molecular Properties

Compound Name[3,3,5-trimethyl-5-(2-methylpropyl)cyclohexyl] cyanate
PubChem CID162758456
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name[3,3,5-trimethyl-5-(2-methylpropyl)cyclohexyl] cyanate
SMILESCC(C)CC1(C)CC(OC#N)CC(C)(C)C1
InChIInChI=1S/C14H25NO/c1-11(2)6-14(5)8-12(16-10-15)7-13(3,4)9-14/h11-12H,6-9H2,1-5H3
InChIKeyNREPENIUEXZZHS-UHFFFAOYSA-N
XLogP4.12
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[3-(2-hydroxypropyl)-3,5,5-trimethylcyclohexyl] cyanate
CID 153361069
(3-ethyl-3,5,5-trimethylcyclohexyl) cyanate
CID 162758455
[3,3,5-trimethyl-5-[(2-methylbutanoylamino)methyl]cyclohexyl] cyanate
CID 130180236
CID 58351716
CID 58351716
1,1,4-trimethyl-4-(2-methylpropyl)cyclohexane
CID 158706350
1-(2-methylpropyl)bicyclo[1.1.0]butane
CID 90914425
1,1,2,5-tetramethyl-5-(2-methylpropyl)-3-propan-2-ylcyclohexane
CID 164768889
1,1-difluoro-3-methyl-3-(2-methylpropyl)cyclobutane
CID 177300443
1-bromo-3,3,5-trimethyl-1-(2-methylpropyl)cyclohexane
CID 143368968
(1,3,3-trimethyl-5-nitrosooxycyclohexyl)methyl nitrite
CID 139418643
2,4-dimethyl-4-(2-methylpropyl)pyrrolidine
CID 166463716
4-methyl-4-(2-methylpropyl)piperidine
CID 63156339

Frequently Asked Questions

What is the IUPAC name of [3,3,5-trimethyl-5-(2-methylpropyl)cyclohexyl] cyanate?
The IUPAC name of [3,3,5-trimethyl-5-(2-methylpropyl)cyclohexyl] cyanate (CID 162758456) is [3,3,5-trimethyl-5-(2-methylpropyl)cyclohexyl] cyanate.
What is the SMILES notation for [3,3,5-trimethyl-5-(2-methylpropyl)cyclohexyl] cyanate?
The canonical SMILES for [3,3,5-trimethyl-5-(2-methylpropyl)cyclohexyl] cyanate is CC(C)CC1(C)CC(OC#N)CC(C)(C)C1.
What is the InChIKey of [3,3,5-trimethyl-5-(2-methylpropyl)cyclohexyl] cyanate?
The InChIKey is NREPENIUEXZZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-11(2)6-14(5)8-12(16-10-15)7-13(3,4)9-14/h11-12H,6-9H2,1-5H3.
What are the key properties of [3,3,5-trimethyl-5-(2-methylpropyl)cyclohexyl] cyanate?
[3,3,5-trimethyl-5-(2-methylpropyl)cyclohexyl] cyanate has a molecular weight of 223.36 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,5-trimethyl-5-(2-methylpropyl)cyclohexyl] cyanate is sourced from PubChem (CID 162758456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).