3,3,4,6-tetramethyl-1-benzofuran-2-one

C12H14O2 — CID 600383

IUPAC3,3,4,6-tetramethyl-1-benzofuran-2-one
SMILESCc1cc(C)c2c(c1)OC(=O)C2(C)C
InChIInChI=1S/C12H14O2/c1-7-5-8(2)10-9(6-7)14-11(13)12(10,3)4/h5-6H,1-4H3
InChIKeyPXECUGMRIQLSHH-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.50
Rot. Bonds

About 3,3,4,6-tetramethyl-1-benzofuran-2-one

3,3,4,6-tetramethyl-1-benzofuran-2-one (PubChem CID 600383) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3,3,4,6-tetramethyl-1-benzofuran-2-one.

Molecular Properties

Compound Name3,3,4,6-tetramethyl-1-benzofuran-2-one
PubChem CID600383
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name3,3,4,6-tetramethyl-1-benzofuran-2-one
SMILESCc1cc(C)c2c(c1)OC(=O)C2(C)C
InChIInChI=1S/C12H14O2/c1-7-5-8(2)10-9(6-7)14-11(13)12(10,3)4/h5-6H,1-4H3
InChIKeyPXECUGMRIQLSHH-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1,1,8-trimethylbenzo[e][1]benzofuran-2-one
CID 19858068
5-bromo-4,4,7-trimethyl-3H-chromen-2-one
CID 168825992
3-fluoro-2,2,3,4,4,5,7-heptamethylchromene
CID 58660642
2,5,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione
CID 122595107
4-chloro-1,2-dimethyl-4-(2,4,6-trimethylphenyl)pyrazolidine-3,5-dione
CID 21262189
1,1,4,4-tetrafluoro-5,7-dimethylisochromen-3-one
CID 58660752
(3S)-3-ethyl-3,4,6-trimethyl-2-benzofuran-1-one
CID 92982290
3,3,5,6,8-pentamethyl-2H-1,5-benzoxazepin-4-one
CID 82231549
3,3,4,6-tetramethyl-2H-inden-1-one
CID 599679
4,6-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70425072
2-chloro-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione
CID 139183610
2,2,6,8-tetramethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 104523498

Frequently Asked Questions

What is the IUPAC name of 3,3,4,6-tetramethyl-1-benzofuran-2-one?
The IUPAC name of 3,3,4,6-tetramethyl-1-benzofuran-2-one (CID 600383) is 3,3,4,6-tetramethyl-1-benzofuran-2-one.
What is the SMILES notation for 3,3,4,6-tetramethyl-1-benzofuran-2-one?
The canonical SMILES for 3,3,4,6-tetramethyl-1-benzofuran-2-one is Cc1cc(C)c2c(c1)OC(=O)C2(C)C.
What is the InChIKey of 3,3,4,6-tetramethyl-1-benzofuran-2-one?
The InChIKey is PXECUGMRIQLSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-7-5-8(2)10-9(6-7)14-11(13)12(10,3)4/h5-6H,1-4H3.
What are the key properties of 3,3,4,6-tetramethyl-1-benzofuran-2-one?
3,3,4,6-tetramethyl-1-benzofuran-2-one has a molecular weight of 190.24 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,6-tetramethyl-1-benzofuran-2-one is sourced from PubChem (CID 600383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).