1-decyl-1-isocyanatocyclohexane

C17H31NO — CID 139909282

IUPAC1-decyl-1-isocyanatocyclohexane
SMILESCCCCCCCCCCC1(N=C=O)CCCCC1
InChIInChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-10-13-17(18-16-19)14-11-9-12-15-17/h2-15H2,1H3
InChIKeyOFZHARZSOOTNNA-UHFFFAOYSA-N
MW265.44 g/mol
LogP5.56
Rot. Bonds10

About 1-decyl-1-isocyanatocyclohexane

1-decyl-1-isocyanatocyclohexane (PubChem CID 139909282) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 1-decyl-1-isocyanatocyclohexane.

Molecular Properties

Compound Name1-decyl-1-isocyanatocyclohexane
PubChem CID139909282
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name1-decyl-1-isocyanatocyclohexane
SMILESCCCCCCCCCCC1(N=C=O)CCCCC1
InChIInChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-10-13-17(18-16-19)14-11-9-12-15-17/h2-15H2,1H3
InChIKeyOFZHARZSOOTNNA-UHFFFAOYSA-N
XLogP5.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.44
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-isocyanato-1-(5-isocyanatopentyl)cyclobutane
CID 23179085
1-(9-isocyanatononyl)-1-pentylcyclohexane
CID 21257289
1-chloro-1-hexylcyclohexane
CID 57072771
1-methyl-1-undecylcyclohexane
CID 86137257
1,1-di(nonyl)cyclopentane
CID 154318487
1,1,2,2-tetra(pentadecyl)cyclohexane
CID 175058240
1,1-dipentylcyclononane
CID 169026027
1,1-dioctylcyclopentane
CID 54295272
1,1-dihexadecylcyclopentane
CID 141255150
1-octadecylcyclohexan-1-ol
CID 67204292
1-hexadecylcyclohexane-1-thiol
CID 165176793
1-heptylcycloheptan-1-amine
CID 63407607

Frequently Asked Questions

What is the IUPAC name of 1-decyl-1-isocyanatocyclohexane?
The IUPAC name of 1-decyl-1-isocyanatocyclohexane (CID 139909282) is 1-decyl-1-isocyanatocyclohexane.
What is the SMILES notation for 1-decyl-1-isocyanatocyclohexane?
The canonical SMILES for 1-decyl-1-isocyanatocyclohexane is CCCCCCCCCCC1(N=C=O)CCCCC1.
What is the InChIKey of 1-decyl-1-isocyanatocyclohexane?
The InChIKey is OFZHARZSOOTNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-10-13-17(18-16-19)14-11-9-12-15-17/h2-15H2,1H3.
What are the key properties of 1-decyl-1-isocyanatocyclohexane?
1-decyl-1-isocyanatocyclohexane has a molecular weight of 265.44 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-1-isocyanatocyclohexane is sourced from PubChem (CID 139909282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).