1-cyclohexylethylcyclohexane;isocyanic acid

C16H28N2O2 — CID 87470253

IUPAC1-cyclohexylethylcyclohexane;isocyanic acid
SMILESCC(C1CCCCC1)C1CCCCC1.N=C=O.N=C=O
InChIInChI=1S/C14H26.2CHNO/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;2*2-1-3/h12-14H,2-11H2,1H3;2*2H
InChIKeyISIVMFGGKYFURT-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.59
Rot. Bonds2

About 1-cyclohexylethylcyclohexane;isocyanic acid

1-cyclohexylethylcyclohexane;isocyanic acid (PubChem CID 87470253) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-cyclohexylethylcyclohexane;isocyanic acid.

Molecular Properties

Compound Name1-cyclohexylethylcyclohexane;isocyanic acid
PubChem CID87470253
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name1-cyclohexylethylcyclohexane;isocyanic acid
SMILESCC(C1CCCCC1)C1CCCCC1.N=C=O.N=C=O
InChIInChI=1S/C14H26.2CHNO/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;2*2-1-3/h12-14H,2-11H2,1H3;2*2H
InChIKeyISIVMFGGKYFURT-UHFFFAOYSA-N
XLogP4.59
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.59
H-Bond Donors ≤ 52
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 1-cyclohexylethylcyclohexane;isocyanic acid?
The IUPAC name of 1-cyclohexylethylcyclohexane;isocyanic acid (CID 87470253) is 1-cyclohexylethylcyclohexane;isocyanic acid.
What is the SMILES notation for 1-cyclohexylethylcyclohexane;isocyanic acid?
The canonical SMILES for 1-cyclohexylethylcyclohexane;isocyanic acid is CC(C1CCCCC1)C1CCCCC1.N=C=O.N=C=O.
What is the InChIKey of 1-cyclohexylethylcyclohexane;isocyanic acid?
The InChIKey is ISIVMFGGKYFURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26.2CHNO/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;2*2-1-3/h12-14H,2-11H2,1H3;2*2H.
What are the key properties of 1-cyclohexylethylcyclohexane;isocyanic acid?
1-cyclohexylethylcyclohexane;isocyanic acid has a molecular weight of 280.41 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylethylcyclohexane;isocyanic acid is sourced from PubChem (CID 87470253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).