2,2-dimethylpentyl cyanate

C8H15NO — CID 87579409

IUPAC2,2-dimethylpentyl cyanate
SMILESCCCC(C)(C)COC#N
InChIInChI=1S/C8H15NO/c1-4-5-8(2,3)6-10-7-9/h4-6H2,1-3H3
InChIKeyOREDFXOPRRXDSD-UHFFFAOYSA-N
MW141.21 g/mol
LogP2.31
Rot. Bonds4

About 2,2-dimethylpentyl cyanate

2,2-dimethylpentyl cyanate (PubChem CID 87579409) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 2,2-dimethylpentyl cyanate.

Molecular Properties

Compound Name2,2-dimethylpentyl cyanate
PubChem CID87579409
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name2,2-dimethylpentyl cyanate
SMILESCCCC(C)(C)COC#N
InChIInChI=1S/C8H15NO/c1-4-5-8(2,3)6-10-7-9/h4-6H2,1-3H3
InChIKeyOREDFXOPRRXDSD-UHFFFAOYSA-N
XLogP2.31
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 52.31
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 2,2-dimethylpentyl cyanate?
The IUPAC name of 2,2-dimethylpentyl cyanate (CID 87579409) is 2,2-dimethylpentyl cyanate.
What is the SMILES notation for 2,2-dimethylpentyl cyanate?
The canonical SMILES for 2,2-dimethylpentyl cyanate is CCCC(C)(C)COC#N.
What is the InChIKey of 2,2-dimethylpentyl cyanate?
The InChIKey is OREDFXOPRRXDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-4-5-8(2,3)6-10-7-9/h4-6H2,1-3H3.
What are the key properties of 2,2-dimethylpentyl cyanate?
2,2-dimethylpentyl cyanate has a molecular weight of 141.21 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpentyl cyanate is sourced from PubChem (CID 87579409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).