1-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxabicyclo[2.2.2]octane

C15H20O2 — CID 102179396

IUPAC1-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxabicyclo[2.2.2]octane
SMILESCc1ccc(CC23CCC(C)(CO2)OC3)cc1
InChIInChI=1S/C15H20O2/c1-12-3-5-13(6-4-12)9-15-8-7-14(2,10-17-15)16-11-15/h3-6H,7-11H2,1-2H3
InChIKeyQYQUPDOENNMEJR-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.88
Rot. Bonds2

About 1-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxabicyclo[2.2.2]octane

1-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxabicyclo[2.2.2]octane (PubChem CID 102179396) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 1-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxabicyclo[2.2.2]octane
PubChem CID102179396
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name1-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxabicyclo[2.2.2]octane
SMILESCc1ccc(CC23CCC(C)(CO2)OC3)cc1
InChIInChI=1S/C15H20O2/c1-12-3-5-13(6-4-12)9-15-8-7-14(2,10-17-15)16-11-15/h3-6H,7-11H2,1-2H3
InChIKeyQYQUPDOENNMEJR-UHFFFAOYSA-N
XLogP2.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-Methylphenyl)methyl]oxane
CID 10375270
2,2-Dibenzyl-1,4-dioxane
CID 57195201
2-[2-[4-[2,3-Difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]-5-ethoxyoxane
CID 58535601
5-Ethoxy-2-[2-[4-[4-(6-ethyloxan-3-yl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane
CID 58535610
2-[5-(2,3-Difluoro-4-methylphenyl)oxan-2-yl]-5-(4-propylphenyl)oxane
CID 67968530
2-[5-[4-(4-Ethylcyclohexyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
CID 67968627
2-[5-[4-(4-Ethylphenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
CID 67968637
2-[5-[2,3-Difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-5-propyloxane
CID 67968679
2-[(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-ethylphenyl)oxane
CID 143889226
2-[(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-propylphenyl)oxane
CID 143889708
5-Benzyl-2-methyl-2-ethyl-1,4-dioxane
CID 12060762
(2S,6S)-6-benzyl-2-methyl-2-prop-2-enyloxane
CID 12128125

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxabicyclo[2.2.2]octane?
The IUPAC name of 1-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxabicyclo[2.2.2]octane (CID 102179396) is 1-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxabicyclo[2.2.2]octane is Cc1ccc(CC23CCC(C)(CO2)OC3)cc1.
What is the InChIKey of 1-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxabicyclo[2.2.2]octane?
The InChIKey is QYQUPDOENNMEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-12-3-5-13(6-4-12)9-15-8-7-14(2,10-17-15)16-11-15/h3-6H,7-11H2,1-2H3.
What are the key properties of 1-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxabicyclo[2.2.2]octane?
1-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxabicyclo[2.2.2]octane has a molecular weight of 232.32 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxabicyclo[2.2.2]octane is sourced from PubChem (CID 102179396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).