3-ethyl-6-methyl-3H-2-benzofuran-1-one;yttrium

C11H11O2Y- — CID 160794702

IUPAC3-ethyl-6-methyl-3H-2-benzofuran-1-one;yttrium
SMILES[CH2-]CC1OC(=O)c2cc(C)ccc21.[Y]
InChIInChI=1S/C11H11O2.Y/c1-3-10-8-5-4-7(2)6-9(8)11(12)13-10;/h4-6,10H,1,3H2,2H3;/q-1;
InChIKeyGTVSUAXLUZPZGL-UHFFFAOYSA-N
MW264.11 g/mol
LogP2.43
Rot. Bonds1

About 3-ethyl-6-methyl-3H-2-benzofuran-1-one;yttrium

3-ethyl-6-methyl-3H-2-benzofuran-1-one;yttrium (PubChem CID 160794702) has the molecular formula C11H11O2Y- and a molecular weight of 264.11 g/mol. Its IUPAC name is 3-ethyl-6-methyl-3H-2-benzofuran-1-one;yttrium.

Molecular Properties

Compound Name3-ethyl-6-methyl-3H-2-benzofuran-1-one;yttrium
PubChem CID160794702
Molecular FormulaC11H11O2Y-
Molecular Weight264.11 g/mol
Exact Mass263.98
IUPAC Name3-ethyl-6-methyl-3H-2-benzofuran-1-one;yttrium
SMILES[CH2-]CC1OC(=O)c2cc(C)ccc21.[Y]
InChIInChI=1S/C11H11O2.Y/c1-3-10-8-5-4-7(2)6-9(8)11(12)13-10;/h4-6,10H,1,3H2,2H3;/q-1;
InChIKeyGTVSUAXLUZPZGL-UHFFFAOYSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.11
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one
CID 132563219
3-butoxy-6-methyl-3H-2-benzofuran-1-one
CID 11975113
6-methyl-3-(2-methyl-3-oxobutan-2-yl)-3H-2-benzofuran-1-one
CID 10728269
(3R)-3-hydroxy-5-methyl-3H-2-benzofuran-1-one
CID 92981910
(3R,4aR,10bR)-3-hydroxy-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c]chromen-6-one
CID 167593010
6-bromo-3-[(2-methylphenyl)methyl]-3H-2-benzofuran-1-one
CID 169090875
2,6-dimethyl-1,2-dihydro-3,1-benzoxazin-4-one
CID 121370933
ethyl 2-[(1S)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]acetate
CID 125113100
(3R)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-6-methyl-3H-2-benzofuran-1-one
CID 164667332
2-[(1S)-5-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid
CID 800899
(3S)-3-(chloromethyl)-7-methyl-3,4-dihydroisochromen-1-one
CID 134953032
3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3H-2-benzofuran-1-one
CID 15619731

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-3H-2-benzofuran-1-one;yttrium?
The IUPAC name of 3-ethyl-6-methyl-3H-2-benzofuran-1-one;yttrium (CID 160794702) is 3-ethyl-6-methyl-3H-2-benzofuran-1-one;yttrium.
What is the SMILES notation for 3-ethyl-6-methyl-3H-2-benzofuran-1-one;yttrium?
The canonical SMILES for 3-ethyl-6-methyl-3H-2-benzofuran-1-one;yttrium is [CH2-]CC1OC(=O)c2cc(C)ccc21.[Y].
What is the InChIKey of 3-ethyl-6-methyl-3H-2-benzofuran-1-one;yttrium?
The InChIKey is GTVSUAXLUZPZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11O2.Y/c1-3-10-8-5-4-7(2)6-9(8)11(12)13-10;/h4-6,10H,1,3H2,2H3;/q-1;.
What are the key properties of 3-ethyl-6-methyl-3H-2-benzofuran-1-one;yttrium?
3-ethyl-6-methyl-3H-2-benzofuran-1-one;yttrium has a molecular weight of 264.11 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-3H-2-benzofuran-1-one;yttrium is sourced from PubChem (CID 160794702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).