4-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane

C17H33ClO2 — CID 103184973

IUPAC4-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane
SMILESCCCCC1CCC(CCl)(CCOCCCOC)CC1
InChIInChI=1S/C17H33ClO2/c1-3-4-6-16-7-9-17(15-18,10-8-16)11-14-20-13-5-12-19-2/h16H,3-15H2,1-2H3
InChIKeyIMIPTEVZXVHIEO-UHFFFAOYSA-N
MW304.90 g/mol
LogP5.04
Rot. Bonds11

About 4-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane

4-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane (PubChem CID 103184973) has the molecular formula C17H33ClO2 and a molecular weight of 304.90 g/mol. Its IUPAC name is 4-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane.

Molecular Properties

Compound Name4-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane
PubChem CID103184973
Molecular FormulaC17H33ClO2
Molecular Weight304.90 g/mol
Exact Mass304.22
IUPAC Name4-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane
SMILESCCCCC1CCC(CCl)(CCOCCCOC)CC1
InChIInChI=1S/C17H33ClO2/c1-3-4-6-16-7-9-17(15-18,10-8-16)11-14-20-13-5-12-19-2/h16H,3-15H2,1-2H3
InChIKeyIMIPTEVZXVHIEO-UHFFFAOYSA-N
XLogP5.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.90
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-Chloro-5,5-difluoro-1-propoxy-2-(propoxymethyl)pentan-2-yl]-4-methylcyclohexane
CID 176013646
4-Butyl-1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
CID 66034406
1-Chloro-4-[2-[(4-chlorocyclohexyl)methyl]-3-methoxy-2-(methoxymethyl)propyl]cyclohexane
CID 19985302
1-Chloro-4-methoxy-5-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octane
CID 19985359
1-Chloro-4-[1-ethoxy-2-(ethoxymethyl)-4-methylpentan-2-yl]cyclohexane
CID 19985377
1-Chloro-4-[1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl]cyclohexane
CID 19985380
1-[1-Butoxy-2-(butoxymethyl)-4-methylpentan-2-yl]-4-chlorocyclohexane
CID 19985411
2-Chloro-5-ethyl-3-octadecyloxane
CID 23124323
2-Chloro-3-dodecyl-5-methyloxane
CID 23124364
2-Chloro-5-methyl-3-octadecyloxane
CID 23124394
2-Chloro-3-dodecyloxane
CID 23124409
2-Chloro-3-(2,2-dimethylpropyl)-5-ethyloxane
CID 23124427

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane?
The IUPAC name of 4-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane (CID 103184973) is 4-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane.
What is the SMILES notation for 4-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane?
The canonical SMILES for 4-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane is CCCCC1CCC(CCl)(CCOCCCOC)CC1.
What is the InChIKey of 4-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane?
The InChIKey is IMIPTEVZXVHIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33ClO2/c1-3-4-6-16-7-9-17(15-18,10-8-16)11-14-20-13-5-12-19-2/h16H,3-15H2,1-2H3.
What are the key properties of 4-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane?
4-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane has a molecular weight of 304.90 g/mol, XLogP of 5.04, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane is sourced from PubChem (CID 103184973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).