3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one

C10H14O2 — CID 162688496

IUPAC3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(C)COC2=C1C(=O)CCC2
InChIInChI=1S/C10H14O2/c1-10(2)6-12-8-5-3-4-7(11)9(8)10/h3-6H2,1-2H3
InChIKeyLVWBRNKUOHCDAL-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.05
Rot. Bonds

About 3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one

3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one (PubChem CID 162688496) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
PubChem CID162688496
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(C)COC2=C1C(=O)CCC2
InChIInChI=1S/C10H14O2/c1-10(2)6-12-8-5-3-4-7(11)9(8)10/h3-6H2,1-2H3
InChIKeyLVWBRNKUOHCDAL-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one (CID 162688496) is 3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one is CC1(C)COC2=C1C(=O)CCC2.
What is the InChIKey of 3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is LVWBRNKUOHCDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-10(2)6-12-8-5-3-4-7(11)9(8)10/h3-6H2,1-2H3.
What are the key properties of 3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one?
3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 166.22 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 162688496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).