4-methyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole

C15H16O2 — CID 89448846

IUPAC4-methyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1=CC=C(c2ccc(C)cc2)C2OCOC12
InChIInChI=1S/C15H16O2/c1-10-3-6-12(7-4-10)13-8-5-11(2)14-15(13)17-9-16-14/h3-8,14-15H,9H2,1-2H3
InChIKeyBZPMCJVKIFSIKB-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.08
Rot. Bonds1

About 4-methyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole

4-methyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole (PubChem CID 89448846) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-methyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name4-methyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole
PubChem CID89448846
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name4-methyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1=CC=C(c2ccc(C)cc2)C2OCOC12
InChIInChI=1S/C15H16O2/c1-10-3-6-12(7-4-10)13-8-5-11(2)14-15(13)17-9-16-14/h3-8,14-15H,9H2,1-2H3
InChIKeyBZPMCJVKIFSIKB-UHFFFAOYSA-N
XLogP3.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole?
The IUPAC name of 4-methyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole (CID 89448846) is 4-methyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole.
What is the SMILES notation for 4-methyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole?
The canonical SMILES for 4-methyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole is CC1=CC=C(c2ccc(C)cc2)C2OCOC12.
What is the InChIKey of 4-methyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole?
The InChIKey is BZPMCJVKIFSIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-10-3-6-12(7-4-10)13-8-5-11(2)14-15(13)17-9-16-14/h3-8,14-15H,9H2,1-2H3.
What are the key properties of 4-methyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole?
4-methyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole has a molecular weight of 228.29 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(4-methylphenyl)-3a,7a-dihydro-1,3-benzodioxole is sourced from PubChem (CID 89448846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).