6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one

C10H14O3 — CID 11401147

IUPAC6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one
SMILESCC1CC2=C(COCO2)C(=O)C1C
InChIInChI=1S/C10H14O3/c1-6-3-9-8(4-12-5-13-9)10(11)7(6)2/h6-7H,3-5H2,1-2H3
InChIKeyFUCYVWFDPJPGQU-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.49
Rot. Bonds

About 6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one

6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one (PubChem CID 11401147) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one.

Molecular Properties

Compound Name6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one
PubChem CID11401147
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one
SMILESCC1CC2=C(COCO2)C(=O)C1C
InChIInChI=1S/C10H14O3/c1-6-3-9-8(4-12-5-13-9)10(11)7(6)2/h6-7H,3-5H2,1-2H3
InChIKeyFUCYVWFDPJPGQU-UHFFFAOYSA-N
XLogP1.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one?
The IUPAC name of 6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one (CID 11401147) is 6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one.
What is the SMILES notation for 6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one?
The canonical SMILES for 6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one is CC1CC2=C(COCO2)C(=O)C1C.
What is the InChIKey of 6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one?
The InChIKey is FUCYVWFDPJPGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-3-9-8(4-12-5-13-9)10(11)7(6)2/h6-7H,3-5H2,1-2H3.
What are the key properties of 6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one?
6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one has a molecular weight of 182.22 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one is sourced from PubChem (CID 11401147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).