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

C11H16O2 — CID 15618513

IUPAC2,3,3-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESCC1OC2=C(C(=O)CCC2)C1(C)C
InChIInChI=1S/C11H16O2/c1-7-11(2,3)10-8(12)5-4-6-9(10)13-7/h7H,4-6H2,1-3H3
InChIKeyWRFNHMYKSIHBIX-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.44
Rot. Bonds

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

2,3,3-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one (PubChem CID 15618513) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2,3,3-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name2,3,3-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
PubChem CID15618513
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2,3,3-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESCC1OC2=C(C(=O)CCC2)C1(C)C
InChIInChI=1S/C11H16O2/c1-7-11(2,3)10-8(12)5-4-6-9(10)13-7/h7H,4-6H2,1-3H3
InChIKeyWRFNHMYKSIHBIX-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
CID 162688496
2-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 12641304
1,2,2,3,3-pentamethyl-1,5,6,7-tetrahydroinden-4-one
CID 151112972
(4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 170742866
diethyl (2S,3R)-3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-2,3-dicarboxylate
CID 25001646
(4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
CID 125477096
4-hydroxy-3-methyl-2,6,7,8-tetrahydrochromen-5-one
CID 163140528
(2S)-2-(hydroxymethyl)-2,3,4,6,7,8-hexahydrochromen-5-one
CID 11458059
9-methyl-8,13-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
CID 132602395
9-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 10682779
(2S,4R)-2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 129386911
(2R,4R)-2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 129386913

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 2,3,3-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one (CID 15618513) is 2,3,3-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 2,3,3-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 2,3,3-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one is CC1OC2=C(C(=O)CCC2)C1(C)C.
What is the InChIKey of 2,3,3-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is WRFNHMYKSIHBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-11(2,3)10-8(12)5-4-6-9(10)13-7/h7H,4-6H2,1-3H3.
What are the key properties of 2,3,3-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one?
2,3,3-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 180.25 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 15618513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).