3-methyl-2,3,5,6,7,8-hexahydro-1,4-benzodioxine

C9H14O2 — CID 59288348

IUPAC3-methyl-2,3,5,6,7,8-hexahydro-1,4-benzodioxine
SMILESCC1COC2=C(CCCC2)O1
InChIInChI=1S/C9H14O2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h7H,2-6H2,1H3
InChIKeyDVDCYHMLALILBC-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.21
Rot. Bonds

About 3-methyl-2,3,5,6,7,8-hexahydro-1,4-benzodioxine

3-methyl-2,3,5,6,7,8-hexahydro-1,4-benzodioxine (PubChem CID 59288348) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-methyl-2,3,5,6,7,8-hexahydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-methyl-2,3,5,6,7,8-hexahydro-1,4-benzodioxine
PubChem CID59288348
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-methyl-2,3,5,6,7,8-hexahydro-1,4-benzodioxine
SMILESCC1COC2=C(CCCC2)O1
InChIInChI=1S/C9H14O2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h7H,2-6H2,1H3
InChIKeyDVDCYHMLALILBC-UHFFFAOYSA-N
XLogP2.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3,5,6,7,8-hexahydro-1,4-benzodioxine?
The IUPAC name of 3-methyl-2,3,5,6,7,8-hexahydro-1,4-benzodioxine (CID 59288348) is 3-methyl-2,3,5,6,7,8-hexahydro-1,4-benzodioxine.
What is the SMILES notation for 3-methyl-2,3,5,6,7,8-hexahydro-1,4-benzodioxine?
The canonical SMILES for 3-methyl-2,3,5,6,7,8-hexahydro-1,4-benzodioxine is CC1COC2=C(CCCC2)O1.
What is the InChIKey of 3-methyl-2,3,5,6,7,8-hexahydro-1,4-benzodioxine?
The InChIKey is DVDCYHMLALILBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h7H,2-6H2,1H3.
What are the key properties of 3-methyl-2,3,5,6,7,8-hexahydro-1,4-benzodioxine?
3-methyl-2,3,5,6,7,8-hexahydro-1,4-benzodioxine has a molecular weight of 154.21 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3,5,6,7,8-hexahydro-1,4-benzodioxine is sourced from PubChem (CID 59288348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).