2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid

C17H30N2O2 — CID 87149633

IUPAC2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid
SMILESCC(C)(C1CCCCC1)C1CCCCC1.N=C=O.N=C=O
InChIInChI=1S/C15H28.2CHNO/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;2*2-1-3/h13-14H,3-12H2,1-2H3;2*2H
InChIKeyPEYZIFREGNMXEE-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.98
Rot. Bonds2

About 2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid

2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid (PubChem CID 87149633) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid.

Molecular Properties

Compound Name2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid
PubChem CID87149633
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid
SMILESCC(C)(C1CCCCC1)C1CCCCC1.N=C=O.N=C=O
InChIInChI=1S/C15H28.2CHNO/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;2*2-1-3/h13-14H,3-12H2,1-2H3;2*2H
InChIKeyPEYZIFREGNMXEE-UHFFFAOYSA-N
XLogP4.98
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.98
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'}

Analyze 2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid 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 2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid?
The IUPAC name of 2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid (CID 87149633) is 2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid.
What is the SMILES notation for 2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid?
The canonical SMILES for 2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid is CC(C)(C1CCCCC1)C1CCCCC1.N=C=O.N=C=O.
What is the InChIKey of 2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid?
The InChIKey is PEYZIFREGNMXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28.2CHNO/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;2*2-1-3/h13-14H,3-12H2,1-2H3;2*2H.
What are the key properties of 2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid?
2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid has a molecular weight of 294.44 g/mol, XLogP of 4.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid is sourced from PubChem (CID 87149633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).