2-[cyclohexyl(isocyanato)methyl]-1,1-dimethylcyclohexane

C16H27NO — CID 87092454

IUPAC2-[cyclohexyl(isocyanato)methyl]-1,1-dimethylcyclohexane
SMILESCC1(C)CCCCC1C(N=C=O)C1CCCCC1
InChIInChI=1S/C16H27NO/c1-16(2)11-7-6-10-14(16)15(17-12-18)13-8-4-3-5-9-13/h13-15H,3-11H2,1-2H3
InChIKeyGNDGHBQQPORHEZ-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.49
Rot. Bonds3

About 2-[cyclohexyl(isocyanato)methyl]-1,1-dimethylcyclohexane

2-[cyclohexyl(isocyanato)methyl]-1,1-dimethylcyclohexane (PubChem CID 87092454) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-[cyclohexyl(isocyanato)methyl]-1,1-dimethylcyclohexane.

Molecular Properties

Compound Name2-[cyclohexyl(isocyanato)methyl]-1,1-dimethylcyclohexane
PubChem CID87092454
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name2-[cyclohexyl(isocyanato)methyl]-1,1-dimethylcyclohexane
SMILESCC1(C)CCCCC1C(N=C=O)C1CCCCC1
InChIInChI=1S/C16H27NO/c1-16(2)11-7-6-10-14(16)15(17-12-18)13-8-4-3-5-9-13/h13-15H,3-11H2,1-2H3
InChIKeyGNDGHBQQPORHEZ-UHFFFAOYSA-N
XLogP4.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(isocyanato)methyl]-1,1-dimethylcyclohexane?
The IUPAC name of 2-[cyclohexyl(isocyanato)methyl]-1,1-dimethylcyclohexane (CID 87092454) is 2-[cyclohexyl(isocyanato)methyl]-1,1-dimethylcyclohexane.
What is the SMILES notation for 2-[cyclohexyl(isocyanato)methyl]-1,1-dimethylcyclohexane?
The canonical SMILES for 2-[cyclohexyl(isocyanato)methyl]-1,1-dimethylcyclohexane is CC1(C)CCCCC1C(N=C=O)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl(isocyanato)methyl]-1,1-dimethylcyclohexane?
The InChIKey is GNDGHBQQPORHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-16(2)11-7-6-10-14(16)15(17-12-18)13-8-4-3-5-9-13/h13-15H,3-11H2,1-2H3.
What are the key properties of 2-[cyclohexyl(isocyanato)methyl]-1,1-dimethylcyclohexane?
2-[cyclohexyl(isocyanato)methyl]-1,1-dimethylcyclohexane has a molecular weight of 249.40 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(isocyanato)methyl]-1,1-dimethylcyclohexane is sourced from PubChem (CID 87092454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).