2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid

C16H29NO — CID 87092908

IUPAC2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid
SMILESCC(C)(C1CCCCC1)C1CCCCC1.N=C=O
InChIInChI=1S/C15H28.CHNO/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;2-1-3/h13-14H,3-12H2,1-2H3;2H
InChIKeyNPBTYNRGLVLCSG-UHFFFAOYSA-N
MW251.41 g/mol
LogP5.07
Rot. Bonds2

About 2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid

2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid (PubChem CID 87092908) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid.

Molecular Properties

Compound Name2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid
PubChem CID87092908
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid
SMILESCC(C)(C1CCCCC1)C1CCCCC1.N=C=O
InChIInChI=1S/C15H28.CHNO/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;2-1-3/h13-14H,3-12H2,1-2H3;2H
InChIKeyNPBTYNRGLVLCSG-UHFFFAOYSA-N
XLogP5.07
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.41
LogP ≤ 55.07
H-Bond Donors ≤ 51
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-cyclohexylpropan-2-ylcyclohexane;isocyanic acid?
The IUPAC name of 2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid (CID 87092908) 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.
What is the InChIKey of 2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid?
The InChIKey is NPBTYNRGLVLCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28.CHNO/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;2-1-3/h13-14H,3-12H2,1-2H3;2H.
What are the key properties of 2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid?
2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid has a molecular weight of 251.41 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylpropan-2-ylcyclohexane;isocyanic acid is sourced from PubChem (CID 87092908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).