1-tert-butyl-4-chloro-2-(methoxymethyl)cyclohexane

C12H23ClO — CID 165496867

IUPAC1-tert-butyl-4-chloro-2-(methoxymethyl)cyclohexane
SMILESCOCC1CC(Cl)CCC1C(C)(C)C
InChIInChI=1S/C12H23ClO/c1-12(2,3)11-6-5-10(13)7-9(11)8-14-4/h9-11H,5-8H2,1-4H3
InChIKeyMEAGRBSZAGBLKJ-UHFFFAOYSA-N
MW218.77 g/mol
LogP3.70
Rot. Bonds2

About 1-tert-butyl-4-chloro-2-(methoxymethyl)cyclohexane

1-tert-butyl-4-chloro-2-(methoxymethyl)cyclohexane (PubChem CID 165496867) has the molecular formula C12H23ClO and a molecular weight of 218.77 g/mol. Its IUPAC name is 1-tert-butyl-4-chloro-2-(methoxymethyl)cyclohexane.

Molecular Properties

Compound Name1-tert-butyl-4-chloro-2-(methoxymethyl)cyclohexane
PubChem CID165496867
Molecular FormulaC12H23ClO
Molecular Weight218.77 g/mol
Exact Mass218.14
IUPAC Name1-tert-butyl-4-chloro-2-(methoxymethyl)cyclohexane
SMILESCOCC1CC(Cl)CCC1C(C)(C)C
InChIInChI=1S/C12H23ClO/c1-12(2,3)11-6-5-10(13)7-9(11)8-14-4/h9-11H,5-8H2,1-4H3
InChIKeyMEAGRBSZAGBLKJ-UHFFFAOYSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.77
LogP ≤ 53.70
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 1-tert-butyl-4-chloro-2-(methoxymethyl)cyclohexane?
The IUPAC name of 1-tert-butyl-4-chloro-2-(methoxymethyl)cyclohexane (CID 165496867) is 1-tert-butyl-4-chloro-2-(methoxymethyl)cyclohexane.
What is the SMILES notation for 1-tert-butyl-4-chloro-2-(methoxymethyl)cyclohexane?
The canonical SMILES for 1-tert-butyl-4-chloro-2-(methoxymethyl)cyclohexane is COCC1CC(Cl)CCC1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-4-chloro-2-(methoxymethyl)cyclohexane?
The InChIKey is MEAGRBSZAGBLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClO/c1-12(2,3)11-6-5-10(13)7-9(11)8-14-4/h9-11H,5-8H2,1-4H3.
What are the key properties of 1-tert-butyl-4-chloro-2-(methoxymethyl)cyclohexane?
1-tert-butyl-4-chloro-2-(methoxymethyl)cyclohexane has a molecular weight of 218.77 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-chloro-2-(methoxymethyl)cyclohexane is sourced from PubChem (CID 165496867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).