5-methyl-3a,7a-dihydro-1,3-benzodioxole

C8H10O2 — CID 21051222

IUPAC5-methyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1=CC2OCOC2C=C1
InChIInChI=1S/C8H10O2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-4,7-8H,5H2,1H3
InChIKeyRWQFCFZOFNDVGN-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.24
Rot. Bonds

About 5-methyl-3a,7a-dihydro-1,3-benzodioxole

5-methyl-3a,7a-dihydro-1,3-benzodioxole (PubChem CID 21051222) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 5-methyl-3a,7a-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name5-methyl-3a,7a-dihydro-1,3-benzodioxole
PubChem CID21051222
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name5-methyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1=CC2OCOC2C=C1
InChIInChI=1S/C8H10O2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-4,7-8H,5H2,1H3
InChIKeyRWQFCFZOFNDVGN-UHFFFAOYSA-N
XLogP1.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3a,7a-dihydro-1,3-benzodioxole?
The IUPAC name of 5-methyl-3a,7a-dihydro-1,3-benzodioxole (CID 21051222) is 5-methyl-3a,7a-dihydro-1,3-benzodioxole.
What is the SMILES notation for 5-methyl-3a,7a-dihydro-1,3-benzodioxole?
The canonical SMILES for 5-methyl-3a,7a-dihydro-1,3-benzodioxole is CC1=CC2OCOC2C=C1.
What is the InChIKey of 5-methyl-3a,7a-dihydro-1,3-benzodioxole?
The InChIKey is RWQFCFZOFNDVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-4,7-8H,5H2,1H3.
What are the key properties of 5-methyl-3a,7a-dihydro-1,3-benzodioxole?
5-methyl-3a,7a-dihydro-1,3-benzodioxole has a molecular weight of 138.17 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3a,7a-dihydro-1,3-benzodioxole is sourced from PubChem (CID 21051222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).