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

C9H12O3 — CID 11171200

IUPAC7-methyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one
SMILESCC1CC(=O)C2=C(C1)OCOC2
InChIInChI=1S/C9H12O3/c1-6-2-8(10)7-4-11-5-12-9(7)3-6/h6H,2-5H2,1H3
InChIKeyIQOCVOPZRFMGBV-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.24
Rot. Bonds

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

7-methyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one (PubChem CID 11171200) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 7-methyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one.

Molecular Properties

Compound Name7-methyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one
PubChem CID11171200
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name7-methyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one
SMILESCC1CC(=O)C2=C(C1)OCOC2
InChIInChI=1S/C9H12O3/c1-6-2-8(10)7-4-11-5-12-9(7)3-6/h6H,2-5H2,1H3
InChIKeyIQOCVOPZRFMGBV-UHFFFAOYSA-N
XLogP1.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one?
The IUPAC name of 7-methyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one (CID 11171200) is 7-methyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one.
What is the SMILES notation for 7-methyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one?
The canonical SMILES for 7-methyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one is CC1CC(=O)C2=C(C1)OCOC2.
What is the InChIKey of 7-methyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one?
The InChIKey is IQOCVOPZRFMGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-2-8(10)7-4-11-5-12-9(7)3-6/h6H,2-5H2,1H3.
What are the key properties of 7-methyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one?
7-methyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one has a molecular weight of 168.19 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one is sourced from PubChem (CID 11171200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).