1-tert-butyl-4-chlorocyclohexane

C10H19Cl — CID 3017305

IUPAC1-tert-butyl-4-chlorocyclohexane
SMILESCC(C)(C)C1CCC(Cl)CC1
InChIInChI=1S/C10H19Cl/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9H,4-7H2,1-3H3
InChIKeyUFKRVFDHUZGOKG-UHFFFAOYSA-N
MW174.72 g/mol
LogP3.83
Rot. Bonds

About 1-tert-butyl-4-chlorocyclohexane

1-tert-butyl-4-chlorocyclohexane (PubChem CID 3017305) has the molecular formula C10H19Cl and a molecular weight of 174.72 g/mol. Its IUPAC name is 1-tert-butyl-4-chlorocyclohexane.

Molecular Properties

Compound Name1-tert-butyl-4-chlorocyclohexane
PubChem CID3017305
Molecular FormulaC10H19Cl
Molecular Weight174.72 g/mol
Exact Mass174.12
IUPAC Name1-tert-butyl-4-chlorocyclohexane
SMILESCC(C)(C)C1CCC(Cl)CC1
InChIInChI=1S/C10H19Cl/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9H,4-7H2,1-3H3
InChIKeyUFKRVFDHUZGOKG-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.72
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-chlorocyclohexane?
The IUPAC name of 1-tert-butyl-4-chlorocyclohexane (CID 3017305) is 1-tert-butyl-4-chlorocyclohexane.
What is the SMILES notation for 1-tert-butyl-4-chlorocyclohexane?
The canonical SMILES for 1-tert-butyl-4-chlorocyclohexane is CC(C)(C)C1CCC(Cl)CC1.
What is the InChIKey of 1-tert-butyl-4-chlorocyclohexane?
The InChIKey is UFKRVFDHUZGOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19Cl/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-4-chlorocyclohexane?
1-tert-butyl-4-chlorocyclohexane has a molecular weight of 174.72 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-chlorocyclohexane is sourced from PubChem (CID 3017305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).