4-methyl-6-[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]-1,3-benzodioxole

C21H26O2 — CID 54037663

IUPAC4-methyl-6-[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]-1,3-benzodioxole
SMILESCc1cc(C)c(CC(C)(C)c2cc(C)c3c(c2)OCO3)c(C)c1
InChIInChI=1S/C21H26O2/c1-13-7-14(2)18(15(3)8-13)11-21(5,6)17-9-16(4)20-19(10-17)22-12-23-20/h7-10H,11-12H2,1-6H3
InChIKeyQFLNVQRMKRDSRB-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.17
Rot. Bonds3

About 4-methyl-6-[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]-1,3-benzodioxole

4-methyl-6-[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]-1,3-benzodioxole (PubChem CID 54037663) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 4-methyl-6-[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]-1,3-benzodioxole.

Molecular Properties

Compound Name4-methyl-6-[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]-1,3-benzodioxole
PubChem CID54037663
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name4-methyl-6-[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]-1,3-benzodioxole
SMILESCc1cc(C)c(CC(C)(C)c2cc(C)c3c(c2)OCO3)c(C)c1
InChIInChI=1S/C21H26O2/c1-13-7-14(2)18(15(3)8-13)11-21(5,6)17-9-16(4)20-19(10-17)22-12-23-20/h7-10H,11-12H2,1-6H3
InChIKeyQFLNVQRMKRDSRB-UHFFFAOYSA-N
XLogP5.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]-1,3-benzodioxole?
The IUPAC name of 4-methyl-6-[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]-1,3-benzodioxole (CID 54037663) is 4-methyl-6-[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]-1,3-benzodioxole.
What is the SMILES notation for 4-methyl-6-[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]-1,3-benzodioxole?
The canonical SMILES for 4-methyl-6-[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]-1,3-benzodioxole is Cc1cc(C)c(CC(C)(C)c2cc(C)c3c(c2)OCO3)c(C)c1.
What is the InChIKey of 4-methyl-6-[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]-1,3-benzodioxole?
The InChIKey is QFLNVQRMKRDSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-13-7-14(2)18(15(3)8-13)11-21(5,6)17-9-16(4)20-19(10-17)22-12-23-20/h7-10H,11-12H2,1-6H3.
What are the key properties of 4-methyl-6-[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]-1,3-benzodioxole?
4-methyl-6-[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]-1,3-benzodioxole has a molecular weight of 310.44 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]-1,3-benzodioxole is sourced from PubChem (CID 54037663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).