3,6-dimethyl-5,6-dihydro-3H-2-benzofuran-1-one

C10H12O2 — CID 57244600

IUPAC3,6-dimethyl-5,6-dihydro-3H-2-benzofuran-1-one
SMILESCC1C=C2C(=O)OC(C)C2=CC1
InChIInChI=1S/C10H12O2/c1-6-3-4-8-7(2)12-10(11)9(8)5-6/h4-7H,3H2,1-2H3
InChIKeyUFDDVQVZEXHFNL-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.82
Rot. Bonds

About 3,6-dimethyl-5,6-dihydro-3H-2-benzofuran-1-one

3,6-dimethyl-5,6-dihydro-3H-2-benzofuran-1-one (PubChem CID 57244600) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 3,6-dimethyl-5,6-dihydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3,6-dimethyl-5,6-dihydro-3H-2-benzofuran-1-one
PubChem CID57244600
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name3,6-dimethyl-5,6-dihydro-3H-2-benzofuran-1-one
SMILESCC1C=C2C(=O)OC(C)C2=CC1
InChIInChI=1S/C10H12O2/c1-6-3-4-8-7(2)12-10(11)9(8)5-6/h4-7H,3H2,1-2H3
InChIKeyUFDDVQVZEXHFNL-UHFFFAOYSA-N
XLogP1.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-5,6-dihydro-3H-2-benzofuran-1-one?
The IUPAC name of 3,6-dimethyl-5,6-dihydro-3H-2-benzofuran-1-one (CID 57244600) is 3,6-dimethyl-5,6-dihydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3,6-dimethyl-5,6-dihydro-3H-2-benzofuran-1-one?
The canonical SMILES for 3,6-dimethyl-5,6-dihydro-3H-2-benzofuran-1-one is CC1C=C2C(=O)OC(C)C2=CC1.
What is the InChIKey of 3,6-dimethyl-5,6-dihydro-3H-2-benzofuran-1-one?
The InChIKey is UFDDVQVZEXHFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-6-3-4-8-7(2)12-10(11)9(8)5-6/h4-7H,3H2,1-2H3.
What are the key properties of 3,6-dimethyl-5,6-dihydro-3H-2-benzofuran-1-one?
3,6-dimethyl-5,6-dihydro-3H-2-benzofuran-1-one has a molecular weight of 164.20 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-5,6-dihydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 57244600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).