3,3,5-trimethyl-2-benzofuran-1-one

C11H12O2 — CID 851072

IUPAC3,3,5-trimethyl-2-benzofuran-1-one
SMILESCc1ccc2c(c1)C(C)(C)OC2=O
InChIInChI=1S/C11H12O2/c1-7-4-5-8-9(6-7)11(2,3)13-10(8)12/h4-6H,1-3H3
InChIKeyCULLRVKKLKNLAE-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.40
Rot. Bonds

About 3,3,5-trimethyl-2-benzofuran-1-one

3,3,5-trimethyl-2-benzofuran-1-one (PubChem CID 851072) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3,3,5-trimethyl-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3,5-trimethyl-2-benzofuran-1-one
PubChem CID851072
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name3,3,5-trimethyl-2-benzofuran-1-one
SMILESCc1ccc2c(c1)C(C)(C)OC2=O
InChIInChI=1S/C11H12O2/c1-7-4-5-8-9(6-7)11(2,3)13-10(8)12/h4-6H,1-3H3
InChIKeyCULLRVKKLKNLAE-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,6-trimethyl-1-benzofuran-3-one
CID 14470623
3,3,6-trimethyl-4H-isochromen-1-one
CID 10867139
2,7,9,9-tetramethylfluorene
CID 22951928
3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one
CID 122389437
benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane
CID 91422174
ethane;9-fluoro-2,7,9-trimethylfluorene
CID 142891538
2',9,9-trimethylspiro[anthracene-10,9'-fluorene]
CID 142504500
2,3,3,5-tetramethylisoindol-1-one
CID 58289825
3-(aminomethyl)-3,7-dimethyl-4H-isochromen-1-one
CID 165441348
5-methyl-1'-(oxan-4-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 58089586
3-hydroxy-3,5-dimethyl-2H-isoindol-1-one
CID 155187215
3,7,7-trimethylfuro[3,4-b]pyridin-5-one
CID 90066158

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-2-benzofuran-1-one?
The IUPAC name of 3,3,5-trimethyl-2-benzofuran-1-one (CID 851072) is 3,3,5-trimethyl-2-benzofuran-1-one.
What is the SMILES notation for 3,3,5-trimethyl-2-benzofuran-1-one?
The canonical SMILES for 3,3,5-trimethyl-2-benzofuran-1-one is Cc1ccc2c(c1)C(C)(C)OC2=O.
What is the InChIKey of 3,3,5-trimethyl-2-benzofuran-1-one?
The InChIKey is CULLRVKKLKNLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-7-4-5-8-9(6-7)11(2,3)13-10(8)12/h4-6H,1-3H3.
What are the key properties of 3,3,5-trimethyl-2-benzofuran-1-one?
3,3,5-trimethyl-2-benzofuran-1-one has a molecular weight of 176.21 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-2-benzofuran-1-one is sourced from PubChem (CID 851072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).