4-(1-cyclohexylethyl)-1,1-diisocyanatocyclohexane

C16H24N2O2 — CID 22909888

IUPAC4-(1-cyclohexylethyl)-1,1-diisocyanatocyclohexane
SMILESCC(C1CCCCC1)C1CCC(N=C=O)(N=C=O)CC1
InChIInChI=1S/C16H24N2O2/c1-13(14-5-3-2-4-6-14)15-7-9-16(10-8-15,17-11-19)18-12-20/h13-15H,2-10H2,1H3
InChIKeyGHWLCBBTWYXLAR-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.76
Rot. Bonds4

About 4-(1-cyclohexylethyl)-1,1-diisocyanatocyclohexane

4-(1-cyclohexylethyl)-1,1-diisocyanatocyclohexane (PubChem CID 22909888) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-(1-cyclohexylethyl)-1,1-diisocyanatocyclohexane.

Molecular Properties

Compound Name4-(1-cyclohexylethyl)-1,1-diisocyanatocyclohexane
PubChem CID22909888
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name4-(1-cyclohexylethyl)-1,1-diisocyanatocyclohexane
SMILESCC(C1CCCCC1)C1CCC(N=C=O)(N=C=O)CC1
InChIInChI=1S/C16H24N2O2/c1-13(14-5-3-2-4-6-14)15-7-9-16(10-8-15,17-11-19)18-12-20/h13-15H,2-10H2,1H3
InChIKeyGHWLCBBTWYXLAR-UHFFFAOYSA-N
XLogP3.76
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(1-cyclohexylethyl)-1,1-diisocyanatocyclohexane?
The IUPAC name of 4-(1-cyclohexylethyl)-1,1-diisocyanatocyclohexane (CID 22909888) is 4-(1-cyclohexylethyl)-1,1-diisocyanatocyclohexane.
What is the SMILES notation for 4-(1-cyclohexylethyl)-1,1-diisocyanatocyclohexane?
The canonical SMILES for 4-(1-cyclohexylethyl)-1,1-diisocyanatocyclohexane is CC(C1CCCCC1)C1CCC(N=C=O)(N=C=O)CC1.
What is the InChIKey of 4-(1-cyclohexylethyl)-1,1-diisocyanatocyclohexane?
The InChIKey is GHWLCBBTWYXLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-13(14-5-3-2-4-6-14)15-7-9-16(10-8-15,17-11-19)18-12-20/h13-15H,2-10H2,1H3.
What are the key properties of 4-(1-cyclohexylethyl)-1,1-diisocyanatocyclohexane?
4-(1-cyclohexylethyl)-1,1-diisocyanatocyclohexane has a molecular weight of 276.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexylethyl)-1,1-diisocyanatocyclohexane is sourced from PubChem (CID 22909888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).