(10-isocyanato-3,8-dimethyldecyl) cyanate

C14H24N2O2 — CID 90224520

IUPAC(10-isocyanato-3,8-dimethyldecyl) cyanate
SMILESCC(CCCCC(C)CCOC#N)CCN=C=O
InChIInChI=1S/C14H24N2O2/c1-13(7-9-16-12-17)5-3-4-6-14(2)8-10-18-11-15/h13-14H,3-10H2,1-2H3
InChIKeyYOASSWIJGRPICT-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.43
Rot. Bonds11

About (10-isocyanato-3,8-dimethyldecyl) cyanate

(10-isocyanato-3,8-dimethyldecyl) cyanate (PubChem CID 90224520) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (10-isocyanato-3,8-dimethyldecyl) cyanate.

Molecular Properties

Compound Name(10-isocyanato-3,8-dimethyldecyl) cyanate
PubChem CID90224520
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name(10-isocyanato-3,8-dimethyldecyl) cyanate
SMILESCC(CCCCC(C)CCOC#N)CCN=C=O
InChIInChI=1S/C14H24N2O2/c1-13(7-9-16-12-17)5-3-4-6-14(2)8-10-18-11-15/h13-14H,3-10H2,1-2H3
InChIKeyYOASSWIJGRPICT-UHFFFAOYSA-N
XLogP3.43
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.43
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze (10-isocyanato-3,8-dimethyldecyl) cyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10-isocyanato-3,8-dimethyldecyl) cyanate?
The IUPAC name of (10-isocyanato-3,8-dimethyldecyl) cyanate (CID 90224520) is (10-isocyanato-3,8-dimethyldecyl) cyanate.
What is the SMILES notation for (10-isocyanato-3,8-dimethyldecyl) cyanate?
The canonical SMILES for (10-isocyanato-3,8-dimethyldecyl) cyanate is CC(CCCCC(C)CCOC#N)CCN=C=O.
What is the InChIKey of (10-isocyanato-3,8-dimethyldecyl) cyanate?
The InChIKey is YOASSWIJGRPICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-13(7-9-16-12-17)5-3-4-6-14(2)8-10-18-11-15/h13-14H,3-10H2,1-2H3.
What are the key properties of (10-isocyanato-3,8-dimethyldecyl) cyanate?
(10-isocyanato-3,8-dimethyldecyl) cyanate has a molecular weight of 252.36 g/mol, XLogP of 3.43, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-isocyanato-3,8-dimethyldecyl) cyanate is sourced from PubChem (CID 90224520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).