4-[(5-tert-butyl-2-chlorocyclohexyl)methyl]oxane

C16H29ClO — CID 55192255

IUPAC4-[(5-tert-butyl-2-chlorocyclohexyl)methyl]oxane
SMILESCC(C)(C)C1CCC(Cl)C(CC2CCOCC2)C1
InChIInChI=1S/C16H29ClO/c1-16(2,3)14-4-5-15(17)13(11-14)10-12-6-8-18-9-7-12/h12-15H,4-11H2,1-3H3
InChIKeyAGHFLOIESQDYDM-UHFFFAOYSA-N
MW272.86 g/mol
LogP4.87
Rot. Bonds2

About 4-[(5-tert-butyl-2-chlorocyclohexyl)methyl]oxane

4-[(5-tert-butyl-2-chlorocyclohexyl)methyl]oxane (PubChem CID 55192255) has the molecular formula C16H29ClO and a molecular weight of 272.86 g/mol. Its IUPAC name is 4-[(5-tert-butyl-2-chlorocyclohexyl)methyl]oxane.

Molecular Properties

Compound Name4-[(5-tert-butyl-2-chlorocyclohexyl)methyl]oxane
PubChem CID55192255
Molecular FormulaC16H29ClO
Molecular Weight272.86 g/mol
Exact Mass272.19
IUPAC Name4-[(5-tert-butyl-2-chlorocyclohexyl)methyl]oxane
SMILESCC(C)(C)C1CCC(Cl)C(CC2CCOCC2)C1
InChIInChI=1S/C16H29ClO/c1-16(2,3)14-4-5-15(17)13(11-14)10-12-6-8-18-9-7-12/h12-15H,4-11H2,1-3H3
InChIKeyAGHFLOIESQDYDM-UHFFFAOYSA-N
XLogP4.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.86
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-[(5-tert-butyl-2-chlorocyclohexyl)methyl]oxane?
The IUPAC name of 4-[(5-tert-butyl-2-chlorocyclohexyl)methyl]oxane (CID 55192255) is 4-[(5-tert-butyl-2-chlorocyclohexyl)methyl]oxane.
What is the SMILES notation for 4-[(5-tert-butyl-2-chlorocyclohexyl)methyl]oxane?
The canonical SMILES for 4-[(5-tert-butyl-2-chlorocyclohexyl)methyl]oxane is CC(C)(C)C1CCC(Cl)C(CC2CCOCC2)C1.
What is the InChIKey of 4-[(5-tert-butyl-2-chlorocyclohexyl)methyl]oxane?
The InChIKey is AGHFLOIESQDYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29ClO/c1-16(2,3)14-4-5-15(17)13(11-14)10-12-6-8-18-9-7-12/h12-15H,4-11H2,1-3H3.
What are the key properties of 4-[(5-tert-butyl-2-chlorocyclohexyl)methyl]oxane?
4-[(5-tert-butyl-2-chlorocyclohexyl)methyl]oxane has a molecular weight of 272.86 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-tert-butyl-2-chlorocyclohexyl)methyl]oxane is sourced from PubChem (CID 55192255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).