4-tert-butyl-1-(4-tert-butyl-1-methoxycyclohexyl)-1-methoxycyclohexane

C22H42O2 — CID 178089646

IUPAC4-tert-butyl-1-(4-tert-butyl-1-methoxycyclohexyl)-1-methoxycyclohexane
SMILESCOC1(C2(OC)CCC(C(C)(C)C)CC2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C22H42O2/c1-19(2,3)17-9-13-21(23-7,14-10-17)22(24-8)15-11-18(12-16-22)20(4,5)6/h17-18H,9-16H2,1-8H3
InChIKeyGHLYLAVWOXENOC-UHFFFAOYSA-N
MW338.58 g/mol
LogP6.23
Rot. Bonds3

About 4-tert-butyl-1-(4-tert-butyl-1-methoxycyclohexyl)-1-methoxycyclohexane

4-tert-butyl-1-(4-tert-butyl-1-methoxycyclohexyl)-1-methoxycyclohexane (PubChem CID 178089646) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 4-tert-butyl-1-(4-tert-butyl-1-methoxycyclohexyl)-1-methoxycyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1-(4-tert-butyl-1-methoxycyclohexyl)-1-methoxycyclohexane
PubChem CID178089646
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name4-tert-butyl-1-(4-tert-butyl-1-methoxycyclohexyl)-1-methoxycyclohexane
SMILESCOC1(C2(OC)CCC(C(C)(C)C)CC2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C22H42O2/c1-19(2,3)17-9-13-21(23-7,14-10-17)22(24-8)15-11-18(12-16-22)20(4,5)6/h17-18H,9-16H2,1-8H3
InChIKeyGHLYLAVWOXENOC-UHFFFAOYSA-N
XLogP6.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(4-tert-butyl-1-methoxycyclohexyl)-1-methoxycyclohexane?
The IUPAC name of 4-tert-butyl-1-(4-tert-butyl-1-methoxycyclohexyl)-1-methoxycyclohexane (CID 178089646) is 4-tert-butyl-1-(4-tert-butyl-1-methoxycyclohexyl)-1-methoxycyclohexane.
What is the SMILES notation for 4-tert-butyl-1-(4-tert-butyl-1-methoxycyclohexyl)-1-methoxycyclohexane?
The canonical SMILES for 4-tert-butyl-1-(4-tert-butyl-1-methoxycyclohexyl)-1-methoxycyclohexane is COC1(C2(OC)CCC(C(C)(C)C)CC2)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-(4-tert-butyl-1-methoxycyclohexyl)-1-methoxycyclohexane?
The InChIKey is GHLYLAVWOXENOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-19(2,3)17-9-13-21(23-7,14-10-17)22(24-8)15-11-18(12-16-22)20(4,5)6/h17-18H,9-16H2,1-8H3.
What are the key properties of 4-tert-butyl-1-(4-tert-butyl-1-methoxycyclohexyl)-1-methoxycyclohexane?
4-tert-butyl-1-(4-tert-butyl-1-methoxycyclohexyl)-1-methoxycyclohexane has a molecular weight of 338.58 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(4-tert-butyl-1-methoxycyclohexyl)-1-methoxycyclohexane is sourced from PubChem (CID 178089646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).