[3-(2-hydroxypropyl)-3,5,5-trimethylcyclohexyl] cyanate

C13H23NO2 — CID 153361069

IUPAC[3-(2-hydroxypropyl)-3,5,5-trimethylcyclohexyl] cyanate
SMILESCC(O)CC1(C)CC(OC#N)CC(C)(C)C1
InChIInChI=1S/C13H23NO2/c1-10(15)5-13(4)7-11(16-9-14)6-12(2,3)8-13/h10-11,15H,5-8H2,1-4H3
InChIKeyXTHKYMMJLCEAEH-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.84
Rot. Bonds3

About [3-(2-hydroxypropyl)-3,5,5-trimethylcyclohexyl] cyanate

[3-(2-hydroxypropyl)-3,5,5-trimethylcyclohexyl] cyanate (PubChem CID 153361069) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is [3-(2-hydroxypropyl)-3,5,5-trimethylcyclohexyl] cyanate.

Molecular Properties

Compound Name[3-(2-hydroxypropyl)-3,5,5-trimethylcyclohexyl] cyanate
PubChem CID153361069
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name[3-(2-hydroxypropyl)-3,5,5-trimethylcyclohexyl] cyanate
SMILESCC(O)CC1(C)CC(OC#N)CC(C)(C)C1
InChIInChI=1S/C13H23NO2/c1-10(15)5-13(4)7-11(16-9-14)6-12(2,3)8-13/h10-11,15H,5-8H2,1-4H3
InChIKeyXTHKYMMJLCEAEH-UHFFFAOYSA-N
XLogP2.84
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3,3,5-trimethyl-5-(2-methylpropyl)cyclohexyl] cyanate
CID 162758456
(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
(1,3,3-trimethyl-5-nitrosooxycyclohexyl)methyl nitrite
CID 139418643
CID 91369062
CID 91369062
N-[3-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohexyl]acetamide
CID 58454419
1-(1-adamantyl)propan-2-ol
CID 5154050
(2R)-1-[(3,3-dimethylcyclohexyl)amino]propan-2-ol
CID 103884227
(3-cyanato-1,4-dimethylcyclopentyl)methyl cyanate
CID 135269708
ethyl N-(3-ethyl-3,5,5-trimethylcyclohexyl)carbamate
CID 177172278
1-ethyl-1,3,3,5-tetramethylcyclohexane;methane
CID 144643068

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxypropyl)-3,5,5-trimethylcyclohexyl] cyanate?
The IUPAC name of [3-(2-hydroxypropyl)-3,5,5-trimethylcyclohexyl] cyanate (CID 153361069) is [3-(2-hydroxypropyl)-3,5,5-trimethylcyclohexyl] cyanate.
What is the SMILES notation for [3-(2-hydroxypropyl)-3,5,5-trimethylcyclohexyl] cyanate?
The canonical SMILES for [3-(2-hydroxypropyl)-3,5,5-trimethylcyclohexyl] cyanate is CC(O)CC1(C)CC(OC#N)CC(C)(C)C1.
What is the InChIKey of [3-(2-hydroxypropyl)-3,5,5-trimethylcyclohexyl] cyanate?
The InChIKey is XTHKYMMJLCEAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(15)5-13(4)7-11(16-9-14)6-12(2,3)8-13/h10-11,15H,5-8H2,1-4H3.
What are the key properties of [3-(2-hydroxypropyl)-3,5,5-trimethylcyclohexyl] cyanate?
[3-(2-hydroxypropyl)-3,5,5-trimethylcyclohexyl] cyanate has a molecular weight of 225.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxypropyl)-3,5,5-trimethylcyclohexyl] cyanate is sourced from PubChem (CID 153361069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).