(6-cyanato-2,2,4-trimethylhexyl) cyanate

C11H18N2O2 — CID 129035414

IUPAC(6-cyanato-2,2,4-trimethylhexyl) cyanate
SMILESCC(CCOC#N)CC(C)(C)COC#N
InChIInChI=1S/C11H18N2O2/c1-10(4-5-14-8-12)6-11(2,3)7-15-9-13/h10H,4-7H2,1-3H3
InChIKeyQKVCVPKTTOBPHH-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.42
Rot. Bonds7

About (6-cyanato-2,2,4-trimethylhexyl) cyanate

(6-cyanato-2,2,4-trimethylhexyl) cyanate (PubChem CID 129035414) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is (6-cyanato-2,2,4-trimethylhexyl) cyanate.

Molecular Properties

Compound Name(6-cyanato-2,2,4-trimethylhexyl) cyanate
PubChem CID129035414
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name(6-cyanato-2,2,4-trimethylhexyl) cyanate
SMILESCC(CCOC#N)CC(C)(C)COC#N
InChIInChI=1S/C11H18N2O2/c1-10(4-5-14-8-12)6-11(2,3)7-15-9-13/h10H,4-7H2,1-3H3
InChIKeyQKVCVPKTTOBPHH-UHFFFAOYSA-N
XLogP2.42
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpentyl cyanate
CID 87579409
1-chloro-2,2,4-trimethylheptane
CID 66059738
3,5,5-trimethyl-1-[2-(3,5,5-trimethylhexoxy)propan-2-yloxy]hexane
CID 141134456
1-ethoxy-3,5,5-trimethylhexane
CID 22002848
3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane
CID 58682902
1-chloro-2,4,4,6-tetramethylheptane
CID 151512722
ethane;(5R)-3,3,5-trimethyloctane
CID 143538899
4,4-dimethyl-5-propoxypentan-2-amine
CID 79570118
3,5,5-trimethyl-1-(2-propan-2-yloxyethoxy)hexane
CID 138626060
2-(3,5,5-trimethylhexoxy)ethanol
CID 54373855
2-[2-[2-(3,5,5-trimethylhexoxy)ethoxy]ethoxy]ethanol
CID 545734
3,5,5-trimethyl-1-phosphorosooxyhexane
CID 18724905

Frequently Asked Questions

What is the IUPAC name of (6-cyanato-2,2,4-trimethylhexyl) cyanate?
The IUPAC name of (6-cyanato-2,2,4-trimethylhexyl) cyanate (CID 129035414) is (6-cyanato-2,2,4-trimethylhexyl) cyanate.
What is the SMILES notation for (6-cyanato-2,2,4-trimethylhexyl) cyanate?
The canonical SMILES for (6-cyanato-2,2,4-trimethylhexyl) cyanate is CC(CCOC#N)CC(C)(C)COC#N.
What is the InChIKey of (6-cyanato-2,2,4-trimethylhexyl) cyanate?
The InChIKey is QKVCVPKTTOBPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-10(4-5-14-8-12)6-11(2,3)7-15-9-13/h10H,4-7H2,1-3H3.
What are the key properties of (6-cyanato-2,2,4-trimethylhexyl) cyanate?
(6-cyanato-2,2,4-trimethylhexyl) cyanate has a molecular weight of 210.28 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyanato-2,2,4-trimethylhexyl) cyanate is sourced from PubChem (CID 129035414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).