3,6-dimethyl-5,6-dihydro-4H-1-benzofuran-2-one

C10H12O2 — CID 3018936

IUPAC3,6-dimethyl-5,6-dihydro-4H-1-benzofuran-2-one
SMILESCC1=C2CCC(C)C=C2OC1=O
InChIInChI=1S/C10H12O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5-6H,3-4H2,1-2H3
InChIKeyZRTWVYJNKXXDDT-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.17
Rot. Bonds

About 3,6-dimethyl-5,6-dihydro-4H-1-benzofuran-2-one

3,6-dimethyl-5,6-dihydro-4H-1-benzofuran-2-one (PubChem CID 3018936) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 3,6-dimethyl-5,6-dihydro-4H-1-benzofuran-2-one.

Molecular Properties

Compound Name3,6-dimethyl-5,6-dihydro-4H-1-benzofuran-2-one
PubChem CID3018936
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name3,6-dimethyl-5,6-dihydro-4H-1-benzofuran-2-one
SMILESCC1=C2CCC(C)C=C2OC1=O
InChIInChI=1S/C10H12O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5-6H,3-4H2,1-2H3
InChIKeyZRTWVYJNKXXDDT-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
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-4H-1-benzofuran-2-one?
The IUPAC name of 3,6-dimethyl-5,6-dihydro-4H-1-benzofuran-2-one (CID 3018936) is 3,6-dimethyl-5,6-dihydro-4H-1-benzofuran-2-one.
What is the SMILES notation for 3,6-dimethyl-5,6-dihydro-4H-1-benzofuran-2-one?
The canonical SMILES for 3,6-dimethyl-5,6-dihydro-4H-1-benzofuran-2-one is CC1=C2CCC(C)C=C2OC1=O.
What is the InChIKey of 3,6-dimethyl-5,6-dihydro-4H-1-benzofuran-2-one?
The InChIKey is ZRTWVYJNKXXDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,6-dimethyl-5,6-dihydro-4H-1-benzofuran-2-one?
3,6-dimethyl-5,6-dihydro-4H-1-benzofuran-2-one has a molecular weight of 164.20 g/mol, XLogP of 2.17, 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-4H-1-benzofuran-2-one is sourced from PubChem (CID 3018936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).