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

C17H33ClO2 — CID 103184981

IUPAC4-tert-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane
SMILESCOCCCOCCC1(CCl)CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H33ClO2/c1-16(2,3)15-6-8-17(14-18,9-7-15)10-13-20-12-5-11-19-4/h15H,5-14H2,1-4H3
InChIKeyZKCNVSIJPMURHK-UHFFFAOYSA-N
MW304.90 g/mol
LogP4.89
Rot. Bonds8

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

4-tert-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane (PubChem CID 103184981) has the molecular formula C17H33ClO2 and a molecular weight of 304.90 g/mol. Its IUPAC name is 4-tert-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane
PubChem CID103184981
Molecular FormulaC17H33ClO2
Molecular Weight304.90 g/mol
Exact Mass304.22
IUPAC Name4-tert-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane
SMILESCOCCCOCCC1(CCl)CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H33ClO2/c1-16(2,3)15-6-8-17(14-18,9-7-15)10-13-20-12-5-11-19-4/h15H,5-14H2,1-4H3
InChIKeyZKCNVSIJPMURHK-UHFFFAOYSA-N
XLogP4.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.90
LogP ≤ 54.89
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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane?
The IUPAC name of 4-tert-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane (CID 103184981) is 4-tert-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane.
What is the SMILES notation for 4-tert-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane?
The canonical SMILES for 4-tert-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane is COCCCOCCC1(CCl)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane?
The InChIKey is ZKCNVSIJPMURHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33ClO2/c1-16(2,3)15-6-8-17(14-18,9-7-15)10-13-20-12-5-11-19-4/h15H,5-14H2,1-4H3.
What are the key properties of 4-tert-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane?
4-tert-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane has a molecular weight of 304.90 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(chloromethyl)-1-[2-(3-methoxypropoxy)ethyl]cyclohexane is sourced from PubChem (CID 103184981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).