1-butyl-1-methylcyclohexane;isocyanic acid

C13H24N2O2 — CID 174827833

IUPAC1-butyl-1-methylcyclohexane;isocyanic acid
SMILESCCCCC1(C)CCCCC1.N=C=O.N=C=O
InChIInChI=1S/C11H22.2CHNO/c1-3-4-8-11(2)9-6-5-7-10-11;2*2-1-3/h3-10H2,1-2H3;2*2H
InChIKeyLHFMZMUUKKERFV-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.95
Rot. Bonds3

About 1-butyl-1-methylcyclohexane;isocyanic acid

1-butyl-1-methylcyclohexane;isocyanic acid (PubChem CID 174827833) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-butyl-1-methylcyclohexane;isocyanic acid.

Molecular Properties

Compound Name1-butyl-1-methylcyclohexane;isocyanic acid
PubChem CID174827833
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name1-butyl-1-methylcyclohexane;isocyanic acid
SMILESCCCCC1(C)CCCCC1.N=C=O.N=C=O
InChIInChI=1S/C11H22.2CHNO/c1-3-4-8-11(2)9-6-5-7-10-11;2*2-1-3/h3-10H2,1-2H3;2*2H
InChIKeyLHFMZMUUKKERFV-UHFFFAOYSA-N
XLogP3.95
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.95
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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Related Compounds

1,1-Diethylcyclohexane;urea
CID 67178614
1,1-Dibutylcyclohexane;urea
CID 67179616
1,1-Dimethylcyclohexane;urea
CID 67181785
Isocyanic acid;methylcyclohexane
CID 87058076
2,2-Dimethylheptane;isocyanic acid
CID 87058865
Isocyanic acid;2,2,3-trimethylheptane
CID 87061464
Ethylcyclohexane;isocyanic acid
CID 87081014
Isocyanic acid;propylcyclohexane
CID 87081313
1,1-Diethyl-2-methylcyclohexane;isocyanic acid
CID 87081358
4-Ethyl-4-methyloctane;isocyanic acid
CID 87136372
2-Cyclohexylpropan-2-ylcyclohexane;isocyanic acid
CID 87149633
Isocyanic acid;3,3,5-trimethylheptane
CID 87161179

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methylcyclohexane;isocyanic acid?
The IUPAC name of 1-butyl-1-methylcyclohexane;isocyanic acid (CID 174827833) is 1-butyl-1-methylcyclohexane;isocyanic acid.
What is the SMILES notation for 1-butyl-1-methylcyclohexane;isocyanic acid?
The canonical SMILES for 1-butyl-1-methylcyclohexane;isocyanic acid is CCCCC1(C)CCCCC1.N=C=O.N=C=O.
What is the InChIKey of 1-butyl-1-methylcyclohexane;isocyanic acid?
The InChIKey is LHFMZMUUKKERFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22.2CHNO/c1-3-4-8-11(2)9-6-5-7-10-11;2*2-1-3/h3-10H2,1-2H3;2*2H.
What are the key properties of 1-butyl-1-methylcyclohexane;isocyanic acid?
1-butyl-1-methylcyclohexane;isocyanic acid has a molecular weight of 240.35 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylcyclohexane;isocyanic acid is sourced from PubChem (CID 174827833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).