7-methyl-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine

C10H14O2 — CID 59645205

IUPAC7-methyl-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine
SMILESCC1=CC2OCCCOC2C=C1
InChIInChI=1S/C10H14O2/c1-8-3-4-9-10(7-8)12-6-2-5-11-9/h3-4,7,9-10H,2,5-6H2,1H3
InChIKeyXFGRFCFEKKQOHL-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.68
Rot. Bonds

About 7-methyl-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine

7-methyl-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine (PubChem CID 59645205) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 7-methyl-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-methyl-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine
PubChem CID59645205
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name7-methyl-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine
SMILESCC1=CC2OCCCOC2C=C1
InChIInChI=1S/C10H14O2/c1-8-3-4-9-10(7-8)12-6-2-5-11-9/h3-4,7,9-10H,2,5-6H2,1H3
InChIKeyXFGRFCFEKKQOHL-UHFFFAOYSA-N
XLogP1.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-methyl-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine (CID 59645205) is 7-methyl-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-methyl-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-methyl-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine is CC1=CC2OCCCOC2C=C1.
What is the InChIKey of 7-methyl-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine?
The InChIKey is XFGRFCFEKKQOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-8-3-4-9-10(7-8)12-6-2-5-11-9/h3-4,7,9-10H,2,5-6H2,1H3.
What are the key properties of 7-methyl-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine?
7-methyl-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine has a molecular weight of 166.22 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 59645205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).