7-methyl-2,3,5,6-tetrahydro-1,4-benzodioxocine

C11H14O2 — CID 170038060

IUPAC7-methyl-2,3,5,6-tetrahydro-1,4-benzodioxocine
SMILESCc1cccc2c1CCOCCO2
InChIInChI=1S/C11H14O2/c1-9-3-2-4-11-10(9)5-6-12-7-8-13-11/h2-4H,5-8H2,1H3
InChIKeyWGFUTCBACIUACF-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.95
Rot. Bonds

About 7-methyl-2,3,5,6-tetrahydro-1,4-benzodioxocine

7-methyl-2,3,5,6-tetrahydro-1,4-benzodioxocine (PubChem CID 170038060) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 7-methyl-2,3,5,6-tetrahydro-1,4-benzodioxocine.

Molecular Properties

Compound Name7-methyl-2,3,5,6-tetrahydro-1,4-benzodioxocine
PubChem CID170038060
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name7-methyl-2,3,5,6-tetrahydro-1,4-benzodioxocine
SMILESCc1cccc2c1CCOCCO2
InChIInChI=1S/C11H14O2/c1-9-3-2-4-11-10(9)5-6-12-7-8-13-11/h2-4H,5-8H2,1H3
InChIKeyWGFUTCBACIUACF-UHFFFAOYSA-N
XLogP1.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,3,5,6-tetrahydro-1,4-benzodioxocine?
The IUPAC name of 7-methyl-2,3,5,6-tetrahydro-1,4-benzodioxocine (CID 170038060) is 7-methyl-2,3,5,6-tetrahydro-1,4-benzodioxocine.
What is the SMILES notation for 7-methyl-2,3,5,6-tetrahydro-1,4-benzodioxocine?
The canonical SMILES for 7-methyl-2,3,5,6-tetrahydro-1,4-benzodioxocine is Cc1cccc2c1CCOCCO2.
What is the InChIKey of 7-methyl-2,3,5,6-tetrahydro-1,4-benzodioxocine?
The InChIKey is WGFUTCBACIUACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-9-3-2-4-11-10(9)5-6-12-7-8-13-11/h2-4H,5-8H2,1H3.
What are the key properties of 7-methyl-2,3,5,6-tetrahydro-1,4-benzodioxocine?
7-methyl-2,3,5,6-tetrahydro-1,4-benzodioxocine has a molecular weight of 178.23 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,3,5,6-tetrahydro-1,4-benzodioxocine is sourced from PubChem (CID 170038060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).