2,4,5-trimethyl-1,3-benzodioxole

C10H12O2 — CID 175318091

IUPAC2,4,5-trimethyl-1,3-benzodioxole
SMILESCc1ccc2c(c1C)OC(C)O2
InChIInChI=1S/C10H12O2/c1-6-4-5-9-10(7(6)2)12-8(3)11-9/h4-5,8H,1-3H3
InChIKeyAOMYKGRZAWEEGW-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.42
Rot. Bonds

About 2,4,5-trimethyl-1,3-benzodioxole

2,4,5-trimethyl-1,3-benzodioxole (PubChem CID 175318091) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2,4,5-trimethyl-1,3-benzodioxole.

Molecular Properties

Compound Name2,4,5-trimethyl-1,3-benzodioxole
PubChem CID175318091
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name2,4,5-trimethyl-1,3-benzodioxole
SMILESCc1ccc2c(c1C)OC(C)O2
InChIInChI=1S/C10H12O2/c1-6-4-5-9-10(7(6)2)12-8(3)11-9/h4-5,8H,1-3H3
InChIKeyAOMYKGRZAWEEGW-UHFFFAOYSA-N
XLogP2.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-1,3-benzodioxole?
The IUPAC name of 2,4,5-trimethyl-1,3-benzodioxole (CID 175318091) is 2,4,5-trimethyl-1,3-benzodioxole.
What is the SMILES notation for 2,4,5-trimethyl-1,3-benzodioxole?
The canonical SMILES for 2,4,5-trimethyl-1,3-benzodioxole is Cc1ccc2c(c1C)OC(C)O2.
What is the InChIKey of 2,4,5-trimethyl-1,3-benzodioxole?
The InChIKey is AOMYKGRZAWEEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-6-4-5-9-10(7(6)2)12-8(3)11-9/h4-5,8H,1-3H3.
What are the key properties of 2,4,5-trimethyl-1,3-benzodioxole?
2,4,5-trimethyl-1,3-benzodioxole has a molecular weight of 164.20 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-1,3-benzodioxole is sourced from PubChem (CID 175318091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).