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

C18H35ClO — CID 66035371

IUPAC4-tert-butyl-1-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]cyclohexane
SMILESCC(C)CCOCCC1(CCl)CCC(C(C)(C)C)CC1
InChIInChI=1S/C18H35ClO/c1-15(2)8-12-20-13-11-18(14-19)9-6-16(7-10-18)17(3,4)5/h15-16H,6-14H2,1-5H3
InChIKeyZUEDGSNYDXPTFK-UHFFFAOYSA-N
MW302.93 g/mol
LogP5.90
Rot. Bonds7

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

4-tert-butyl-1-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]cyclohexane (PubChem CID 66035371) has the molecular formula C18H35ClO and a molecular weight of 302.93 g/mol. Its IUPAC name is 4-tert-butyl-1-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]cyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]cyclohexane
PubChem CID66035371
Molecular FormulaC18H35ClO
Molecular Weight302.93 g/mol
Exact Mass302.24
IUPAC Name4-tert-butyl-1-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]cyclohexane
SMILESCC(C)CCOCCC1(CCl)CCC(C(C)(C)C)CC1
InChIInChI=1S/C18H35ClO/c1-15(2)8-12-20-13-11-18(14-19)9-6-16(7-10-18)17(3,4)5/h15-16H,6-14H2,1-5H3
InChIKeyZUEDGSNYDXPTFK-UHFFFAOYSA-N
XLogP5.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.93
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-Butyl-1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane
CID 66033288
4-Tert-butyl-1-(chloromethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane
CID 66033577
4-Butyl-1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
CID 66034406
4-Tert-butyl-1-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
CID 66034915
4-Tert-butyl-1-(chloromethyl)-1-(2,2,2-trifluoroethoxymethyl)cyclohexane
CID 106706526
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-5-methyl-3-(2-methylbutan-2-yl)oxane
CID 23124334
2-Chloro-4-ethyl-3-octadecyloxolane
CID 23124337
2-Chloro-3-dodecyl-5-methyloxane
CID 23124364

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]cyclohexane?
The IUPAC name of 4-tert-butyl-1-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]cyclohexane (CID 66035371) is 4-tert-butyl-1-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]cyclohexane.
What is the SMILES notation for 4-tert-butyl-1-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]cyclohexane?
The canonical SMILES for 4-tert-butyl-1-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]cyclohexane is CC(C)CCOCCC1(CCl)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]cyclohexane?
The InChIKey is ZUEDGSNYDXPTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35ClO/c1-15(2)8-12-20-13-11-18(14-19)9-6-16(7-10-18)17(3,4)5/h15-16H,6-14H2,1-5H3.
What are the key properties of 4-tert-butyl-1-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]cyclohexane?
4-tert-butyl-1-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]cyclohexane has a molecular weight of 302.93 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]cyclohexane is sourced from PubChem (CID 66035371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).