4,5-dimethyl-3a,7a-dihydro-1,3-benzodioxole

C9H12O2 — CID 142141046

IUPAC4,5-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1=C(C)C2OCOC2C=C1
InChIInChI=1S/C9H12O2/c1-6-3-4-8-9(7(6)2)11-5-10-8/h3-4,8-9H,5H2,1-2H3
InChIKeyBQTATSGSIJZNGB-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.63
Rot. Bonds

About 4,5-dimethyl-3a,7a-dihydro-1,3-benzodioxole

4,5-dimethyl-3a,7a-dihydro-1,3-benzodioxole (PubChem CID 142141046) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 4,5-dimethyl-3a,7a-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name4,5-dimethyl-3a,7a-dihydro-1,3-benzodioxole
PubChem CID142141046
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name4,5-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1=C(C)C2OCOC2C=C1
InChIInChI=1S/C9H12O2/c1-6-3-4-8-9(7(6)2)11-5-10-8/h3-4,8-9H,5H2,1-2H3
InChIKeyBQTATSGSIJZNGB-UHFFFAOYSA-N
XLogP1.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The IUPAC name of 4,5-dimethyl-3a,7a-dihydro-1,3-benzodioxole (CID 142141046) is 4,5-dimethyl-3a,7a-dihydro-1,3-benzodioxole.
What is the SMILES notation for 4,5-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The canonical SMILES for 4,5-dimethyl-3a,7a-dihydro-1,3-benzodioxole is CC1=C(C)C2OCOC2C=C1.
What is the InChIKey of 4,5-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The InChIKey is BQTATSGSIJZNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-3-4-8-9(7(6)2)11-5-10-8/h3-4,8-9H,5H2,1-2H3.
What are the key properties of 4,5-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
4,5-dimethyl-3a,7a-dihydro-1,3-benzodioxole has a molecular weight of 152.19 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3a,7a-dihydro-1,3-benzodioxole is sourced from PubChem (CID 142141046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).