4-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane

C17H31ClO — CID 66036717

IUPAC4-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane
SMILESCC(C)(C)C1CCC(CCl)(CC2CCOCC2)CC1
InChIInChI=1S/C17H31ClO/c1-16(2,3)15-4-8-17(13-18,9-5-15)12-14-6-10-19-11-7-14/h14-15H,4-13H2,1-3H3
InChIKeyQJINGIFOXAXBKB-UHFFFAOYSA-N
MW286.89 g/mol
LogP5.26
Rot. Bonds3

About 4-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane

4-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane (PubChem CID 66036717) has the molecular formula C17H31ClO and a molecular weight of 286.89 g/mol. Its IUPAC name is 4-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane.

Molecular Properties

Compound Name4-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane
PubChem CID66036717
Molecular FormulaC17H31ClO
Molecular Weight286.89 g/mol
Exact Mass286.21
IUPAC Name4-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane
SMILESCC(C)(C)C1CCC(CCl)(CC2CCOCC2)CC1
InChIInChI=1S/C17H31ClO/c1-16(2,3)15-4-8-17(13-18,9-5-15)12-14-6-10-19-11-7-14/h14-15H,4-13H2,1-3H3
InChIKeyQJINGIFOXAXBKB-UHFFFAOYSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.89
LogP ≤ 55.26
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-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane?
The IUPAC name of 4-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane (CID 66036717) is 4-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane.
What is the SMILES notation for 4-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane?
The canonical SMILES for 4-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane is CC(C)(C)C1CCC(CCl)(CC2CCOCC2)CC1.
What is the InChIKey of 4-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane?
The InChIKey is QJINGIFOXAXBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31ClO/c1-16(2,3)15-4-8-17(13-18,9-5-15)12-14-6-10-19-11-7-14/h14-15H,4-13H2,1-3H3.
What are the key properties of 4-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane?
4-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane has a molecular weight of 286.89 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane is sourced from PubChem (CID 66036717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).