1-(4-isocyanatobutyl)-3,5-dimethylcyclohexane

C13H23NO — CID 91288935

IUPAC1-(4-isocyanatobutyl)-3,5-dimethylcyclohexane
SMILESCC1CC(C)CC(CCCCN=C=O)C1
InChIInChI=1S/C13H23NO/c1-11-7-12(2)9-13(8-11)5-3-4-6-14-10-15/h11-13H,3-9H2,1-2H3
InChIKeyXCQDWMBXLRJLIB-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.56
Rot. Bonds5

About 1-(4-isocyanatobutyl)-3,5-dimethylcyclohexane

1-(4-isocyanatobutyl)-3,5-dimethylcyclohexane (PubChem CID 91288935) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-(4-isocyanatobutyl)-3,5-dimethylcyclohexane.

Molecular Properties

Compound Name1-(4-isocyanatobutyl)-3,5-dimethylcyclohexane
PubChem CID91288935
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-(4-isocyanatobutyl)-3,5-dimethylcyclohexane
SMILESCC1CC(C)CC(CCCCN=C=O)C1
InChIInChI=1S/C13H23NO/c1-11-7-12(2)9-13(8-11)5-3-4-6-14-10-15/h11-13H,3-9H2,1-2H3
InChIKeyXCQDWMBXLRJLIB-UHFFFAOYSA-N
XLogP3.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-isocyanatobutyl)-3,5-dimethylcyclohexane?
The IUPAC name of 1-(4-isocyanatobutyl)-3,5-dimethylcyclohexane (CID 91288935) is 1-(4-isocyanatobutyl)-3,5-dimethylcyclohexane.
What is the SMILES notation for 1-(4-isocyanatobutyl)-3,5-dimethylcyclohexane?
The canonical SMILES for 1-(4-isocyanatobutyl)-3,5-dimethylcyclohexane is CC1CC(C)CC(CCCCN=C=O)C1.
What is the InChIKey of 1-(4-isocyanatobutyl)-3,5-dimethylcyclohexane?
The InChIKey is XCQDWMBXLRJLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-11-7-12(2)9-13(8-11)5-3-4-6-14-10-15/h11-13H,3-9H2,1-2H3.
What are the key properties of 1-(4-isocyanatobutyl)-3,5-dimethylcyclohexane?
1-(4-isocyanatobutyl)-3,5-dimethylcyclohexane has a molecular weight of 209.33 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isocyanatobutyl)-3,5-dimethylcyclohexane is sourced from PubChem (CID 91288935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).