2,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one

C11H14O2 — CID 1473345

IUPAC2,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
SMILESCc1cc2c(o1)CC(C)(C)CC2=O
InChIInChI=1S/C11H14O2/c1-7-4-8-9(12)5-11(2,3)6-10(8)13-7/h4H,5-6H2,1-3H3
InChIKeyLWBLCNXAMSLQNW-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.74
Rot. Bonds

About 2,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one

2,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one (PubChem CID 1473345) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name2,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
PubChem CID1473345
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
SMILESCc1cc2c(o1)CC(C)(C)CC2=O
InChIInChI=1S/C11H14O2/c1-7-4-8-9(12)5-11(2,3)6-10(8)13-7/h4H,5-6H2,1-3H3
InChIKeyLWBLCNXAMSLQNW-UHFFFAOYSA-N
XLogP2.74
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
The IUPAC name of 2,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one (CID 1473345) is 2,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one.
What is the SMILES notation for 2,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
The canonical SMILES for 2,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one is Cc1cc2c(o1)CC(C)(C)CC2=O.
What is the InChIKey of 2,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
The InChIKey is LWBLCNXAMSLQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-7-4-8-9(12)5-11(2,3)6-10(8)13-7/h4H,5-6H2,1-3H3.
What are the key properties of 2,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
2,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one has a molecular weight of 178.23 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 1473345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).