(3-ethyl-3,5,5-trimethylcyclohexyl) cyanate

C12H21NO — CID 162758455

IUPAC(3-ethyl-3,5,5-trimethylcyclohexyl) cyanate
SMILESCCC1(C)CC(OC#N)CC(C)(C)C1
InChIInChI=1S/C12H21NO/c1-5-12(4)7-10(14-9-13)6-11(2,3)8-12/h10H,5-8H2,1-4H3
InChIKeyAPAVBRJTXLKQAI-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.48
Rot. Bonds2

About (3-ethyl-3,5,5-trimethylcyclohexyl) cyanate

(3-ethyl-3,5,5-trimethylcyclohexyl) cyanate (PubChem CID 162758455) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (3-ethyl-3,5,5-trimethylcyclohexyl) cyanate.

Molecular Properties

Compound Name(3-ethyl-3,5,5-trimethylcyclohexyl) cyanate
PubChem CID162758455
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(3-ethyl-3,5,5-trimethylcyclohexyl) cyanate
SMILESCCC1(C)CC(OC#N)CC(C)(C)C1
InChIInChI=1S/C12H21NO/c1-5-12(4)7-10(14-9-13)6-11(2,3)8-12/h10H,5-8H2,1-4H3
InChIKeyAPAVBRJTXLKQAI-UHFFFAOYSA-N
XLogP3.48
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-3,5,5-trimethylcyclohexyl) cyanate?
The IUPAC name of (3-ethyl-3,5,5-trimethylcyclohexyl) cyanate (CID 162758455) is (3-ethyl-3,5,5-trimethylcyclohexyl) cyanate.
What is the SMILES notation for (3-ethyl-3,5,5-trimethylcyclohexyl) cyanate?
The canonical SMILES for (3-ethyl-3,5,5-trimethylcyclohexyl) cyanate is CCC1(C)CC(OC#N)CC(C)(C)C1.
What is the InChIKey of (3-ethyl-3,5,5-trimethylcyclohexyl) cyanate?
The InChIKey is APAVBRJTXLKQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-5-12(4)7-10(14-9-13)6-11(2,3)8-12/h10H,5-8H2,1-4H3.
What are the key properties of (3-ethyl-3,5,5-trimethylcyclohexyl) cyanate?
(3-ethyl-3,5,5-trimethylcyclohexyl) cyanate has a molecular weight of 195.31 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-3,5,5-trimethylcyclohexyl) cyanate is sourced from PubChem (CID 162758455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).