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

C17H31ClO — CID 66036427

IUPAC4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane
SMILESCCCCC1CCC(CCl)(CC2CCOCC2)CC1
InChIInChI=1S/C17H31ClO/c1-2-3-4-15-5-9-17(14-18,10-6-15)13-16-7-11-19-12-8-16/h15-16H,2-14H2,1H3
InChIKeyXTSOKNOANCFLLI-UHFFFAOYSA-N
MW286.89 g/mol
LogP5.41
Rot. Bonds6

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

4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane (PubChem CID 66036427) has the molecular formula C17H31ClO and a molecular weight of 286.89 g/mol. Its IUPAC name is 4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane.

Molecular Properties

Compound Name4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane
PubChem CID66036427
Molecular FormulaC17H31ClO
Molecular Weight286.89 g/mol
Exact Mass286.21
IUPAC Name4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane
SMILESCCCCC1CCC(CCl)(CC2CCOCC2)CC1
InChIInChI=1S/C17H31ClO/c1-2-3-4-15-5-9-17(14-18,10-6-15)13-16-7-11-19-12-8-16/h15-16H,2-14H2,1H3
InChIKeyXTSOKNOANCFLLI-UHFFFAOYSA-N
XLogP5.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.89
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-1-(chloromethyl)-1-ethylcyclohexane
CID 66035295
4-[[1-(chloromethyl)cyclobutyl]methyl]oxane
CID 66033311
4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane
CID 66034185
1-[4-butyl-1-(cyclopentylmethyl)cyclohexyl]-N-methylmethanamine
CID 55196231
1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene
CID 66034852
4-[1-(aminomethyl)-4-propylcyclohexyl]oxan-4-ol
CID 79135491
4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-fluorobenzene
CID 103042014
[4-butyl-1-(3-methoxypropyl)cyclohexyl]methanamine
CID 62739053
(4-butyl-1-methylcyclohexyl)methanol
CID 66025172
1-(4-butylcyclohexyl)-2-(oxan-4-yl)ethanol
CID 115789621
4-butyl-1-(chloromethyl)-1-pentan-2-ylcyclohexane
CID 107893115
1-(4-butylcyclohexyl)-2-(oxan-4-yl)ethanamine
CID 115846799

Frequently Asked Questions

What is the IUPAC name of 4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane?
The IUPAC name of 4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane (CID 66036427) is 4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane.
What is the SMILES notation for 4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane?
The canonical SMILES for 4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane is CCCCC1CCC(CCl)(CC2CCOCC2)CC1.
What is the InChIKey of 4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane?
The InChIKey is XTSOKNOANCFLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31ClO/c1-2-3-4-15-5-9-17(14-18,10-6-15)13-16-7-11-19-12-8-16/h15-16H,2-14H2,1H3.
What are the key properties of 4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane?
4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane has a molecular weight of 286.89 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane is sourced from PubChem (CID 66036427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).