3-ethyl-4,5,6,7-tetramethyl-3H-1-benzofuran-2-one

C14H18O2 — CID 54518056

IUPAC3-ethyl-4,5,6,7-tetramethyl-3H-1-benzofuran-2-one
SMILESCCC1C(=O)Oc2c(C)c(C)c(C)c(C)c21
InChIInChI=1S/C14H18O2/c1-6-11-12-9(4)7(2)8(3)10(5)13(12)16-14(11)15/h11H,6H2,1-5H3
InChIKeyYNUIEMPRZXMXHY-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.33
Rot. Bonds1

About 3-ethyl-4,5,6,7-tetramethyl-3H-1-benzofuran-2-one

3-ethyl-4,5,6,7-tetramethyl-3H-1-benzofuran-2-one (PubChem CID 54518056) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-ethyl-4,5,6,7-tetramethyl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name3-ethyl-4,5,6,7-tetramethyl-3H-1-benzofuran-2-one
PubChem CID54518056
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3-ethyl-4,5,6,7-tetramethyl-3H-1-benzofuran-2-one
SMILESCCC1C(=O)Oc2c(C)c(C)c(C)c(C)c21
InChIInChI=1S/C14H18O2/c1-6-11-12-9(4)7(2)8(3)10(5)13(12)16-14(11)15/h11H,6H2,1-5H3
InChIKeyYNUIEMPRZXMXHY-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.33
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

ethyl 4-(3-ethoxycarbonyl-6-hydroxy-5,7,8-trimethyl-2-oxo-3,4-dihydrochromen-4-yl)-6-hydroxy-5,7,8-trimethyl-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 134834079
3-ethyl-4-propylideneoxolane-2,5-dione
CID 156772375
ethyl 3-ethyl-5-methyl-2-oxo-3H-furan-4-carboxylate
CID 13235605
2,5-diethyl-1,3-dioxane-4,6-dione
CID 162700878
3-[(E)-pent-2-enyl]oxetane-2,4-dione
CID 156873606
3-ethyl-5-methyl-3H-furan-2-one
CID 10606746
(4R)-4-ethyl-4H-isochromene-1,3-dione
CID 98468505
ethane;3-ethyl-3H-1-benzofuran-2-one
CID 91217558
(4R)-5,6,7,8-tetramethyl-4-(3,4,5-trimethylphenyl)-3,4-dihydrochromen-2-one
CID 170409783
(4S)-5,6,7,8-tetramethyl-4-(3,4,5-trimethylphenyl)-3,4-dihydrochromen-2-one
CID 170409781
7-(2-chlorophenoxy)-3-ethyl-3H-1-benzofuran-2-one
CID 13066711
4-ethyl-3-propyl-4H-1,2-oxazol-5-one
CID 45098999

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4,5,6,7-tetramethyl-3H-1-benzofuran-2-one?
The IUPAC name of 3-ethyl-4,5,6,7-tetramethyl-3H-1-benzofuran-2-one (CID 54518056) is 3-ethyl-4,5,6,7-tetramethyl-3H-1-benzofuran-2-one.
What is the SMILES notation for 3-ethyl-4,5,6,7-tetramethyl-3H-1-benzofuran-2-one?
The canonical SMILES for 3-ethyl-4,5,6,7-tetramethyl-3H-1-benzofuran-2-one is CCC1C(=O)Oc2c(C)c(C)c(C)c(C)c21.
What is the InChIKey of 3-ethyl-4,5,6,7-tetramethyl-3H-1-benzofuran-2-one?
The InChIKey is YNUIEMPRZXMXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-6-11-12-9(4)7(2)8(3)10(5)13(12)16-14(11)15/h11H,6H2,1-5H3.
What are the key properties of 3-ethyl-4,5,6,7-tetramethyl-3H-1-benzofuran-2-one?
3-ethyl-4,5,6,7-tetramethyl-3H-1-benzofuran-2-one has a molecular weight of 218.30 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4,5,6,7-tetramethyl-3H-1-benzofuran-2-one is sourced from PubChem (CID 54518056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).