(E)-4-(2,4-dimethylphenyl)but-3-en-2-one;ethane;ethanone;2-ethyl-1,3,5-trimethylbenzene;hexan-2-one;1-methanidyl-2,4-dimethylbenzene;1-(2-methanidylprop-1-enyl)-2,4-dimethylbenzene;tris(yttrium)

C64H100O5Y3-6 — CID 158868562

IUPAC(E)-4-(2,4-dimethylphenyl)but-3-en-2-one;ethane;ethanone;2-ethyl-1,3,5-trimethylbenzene;hexan-2-one;1-methanidyl-2,4-dimethylbenzene;1-(2-methanidylprop-1-enyl)-2,4-dimethylbenzene;tris(yttrium)
SMILESCC.CC.CC.CC.CC(=O)/C=C/c1ccc(C)cc1C.CCCCC(C)=O.CCc1c(C)cc(C)cc1C.C[C-]=O.C[C-]=O.C[C-]=O.[CH2-]C([CH2-])=Cc1ccc(C)cc1C.[CH2-]c1ccc(C)cc1C.[Y].[Y].[Y]
InChIInChI=1S/C12H14O.C12H14.C11H16.C9H11.C6H12O.3C2H3O.4C2H6.3Y/c1-9-4-6-12(10(2)8-9)7-5-11(3)13;1-9(2)7-12-6-5-10(3)8-11(12)4;1-5-11-9(3)6-8(2)7-10(11)4;1-7-4-5-8(2)9(3)6-7;1-3-4-5-6(2)7;3*1-2-3;4*1-2;;;/h4-8H,1-3H3;5-8H,1-2H2,3-4H3;6-7H,5H2,1-4H3;4-6H,2H2,1,3H3;3-5H2,1-2H3;3*1H3;4*1-2H3;;;/q;-2;;-1;;3*-1;;;;;;;/b7-5+;;;;;;;;;;;;;;
InChIKeyWWPYZHCKDPQSKK-FVZYUDCYSA-N
MW1216.22 g/mol
LogP18.13
Rot. Bonds7

About (E)-4-(2,4-dimethylphenyl)but-3-en-2-one;ethane;ethanone;2-ethyl-1,3,5-trimethylbenzene;hexan-2-one;1-methanidyl-2,4-dimethylbenzene;1-(2-methanidylprop-1-enyl)-2,4-dimethylbenzene;tris(yttrium)

(E)-4-(2,4-dimethylphenyl)but-3-en-2-one;ethane;ethanone;2-ethyl-1,3,5-trimethylbenzene;hexan-2-one;1-methanidyl-2,4-dimethylbenzene;1-(2-methanidylprop-1-enyl)-2,4-dimethylbenzene;tris(yttrium) (PubChem CID 158868562) has the molecular formula C64H100O5Y3-6 and a molecular weight of 1216.22 g/mol. Its IUPAC name is (E)-4-(2,4-dimethylphenyl)but-3-en-2-one;ethane;ethanone;2-ethyl-1,3,5-trimethylbenzene;hexan-2-one;1-methanidyl-2,4-dimethylbenzene;1-(2-methanidylprop-1-enyl)-2,4-dimethylbenzene;tris(yttrium).

Molecular Properties

Compound Name(E)-4-(2,4-dimethylphenyl)but-3-en-2-one;ethane;ethanone;2-ethyl-1,3,5-trimethylbenzene;hexan-2-one;1-methanidyl-2,4-dimethylbenzene;1-(2-methanidylprop-1-enyl)-2,4-dimethylbenzene;tris(yttrium)
PubChem CID158868562
Molecular FormulaC64H100O5Y3-6
Molecular Weight1216.22 g/mol
Exact Mass1215.48
IUPAC Name(E)-4-(2,4-dimethylphenyl)but-3-en-2-one;ethane;ethanone;2-ethyl-1,3,5-trimethylbenzene;hexan-2-one;1-methanidyl-2,4-dimethylbenzene;1-(2-methanidylprop-1-enyl)-2,4-dimethylbenzene;tris(yttrium)
SMILESCC.CC.CC.CC.CC(=O)/C=C/c1ccc(C)cc1C.CCCCC(C)=O.CCc1c(C)cc(C)cc1C.C[C-]=O.C[C-]=O.C[C-]=O.[CH2-]C([CH2-])=Cc1ccc(C)cc1C.[CH2-]c1ccc(C)cc1C.[Y].[Y].[Y]
InChIInChI=1S/C12H14O.C12H14.C11H16.C9H11.C6H12O.3C2H3O.4C2H6.3Y/c1-9-4-6-12(10(2)8-9)7-5-11(3)13;1-9(2)7-12-6-5-10(3)8-11(12)4;1-5-11-9(3)6-8(2)7-10(11)4;1-7-4-5-8(2)9(3)6-7;1-3-4-5-6(2)7;3*1-2-3;4*1-2;;;/h4-8H,1-3H3;5-8H,1-2H2,3-4H3;6-7H,5H2,1-4H3;4-6H,2H2,1,3H3;3-5H2,1-2H3;3*1H3;4*1-2H3;;;/q;-2;;-1;;3*-1;;;;;;;/b7-5+;;;;;;;;;;;;;;
InChIKeyWWPYZHCKDPQSKK-FVZYUDCYSA-N
XLogP18.13
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001216.22
LogP ≤ 518.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(2,4-dimethylphenyl)but-3-en-2-one;ethane;ethanone;2-ethyl-1,3,5-trimethylbenzene;hexan-2-one;1-methanidyl-2,4-dimethylbenzene;1-(2-methanidylprop-1-enyl)-2,4-dimethylbenzene;tris(yttrium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,4-dimethylphenyl)but-3-en-2-one;ethane;ethanone;2-ethyl-1,3,5-trimethylbenzene;hexan-2-one;1-methanidyl-2,4-dimethylbenzene;1-(2-methanidylprop-1-enyl)-2,4-dimethylbenzene;tris(yttrium)?
The IUPAC name of (E)-4-(2,4-dimethylphenyl)but-3-en-2-one;ethane;ethanone;2-ethyl-1,3,5-trimethylbenzene;hexan-2-one;1-methanidyl-2,4-dimethylbenzene;1-(2-methanidylprop-1-enyl)-2,4-dimethylbenzene;tris(yttrium) (CID 158868562) is (E)-4-(2,4-dimethylphenyl)but-3-en-2-one;ethane;ethanone;2-ethyl-1,3,5-trimethylbenzene;hexan-2-one;1-methanidyl-2,4-dimethylbenzene;1-(2-methanidylprop-1-enyl)-2,4-dimethylbenzene;tris(yttrium).
What is the SMILES notation for (E)-4-(2,4-dimethylphenyl)but-3-en-2-one;ethane;ethanone;2-ethyl-1,3,5-trimethylbenzene;hexan-2-one;1-methanidyl-2,4-dimethylbenzene;1-(2-methanidylprop-1-enyl)-2,4-dimethylbenzene;tris(yttrium)?
The canonical SMILES for (E)-4-(2,4-dimethylphenyl)but-3-en-2-one;ethane;ethanone;2-ethyl-1,3,5-trimethylbenzene;hexan-2-one;1-methanidyl-2,4-dimethylbenzene;1-(2-methanidylprop-1-enyl)-2,4-dimethylbenzene;tris(yttrium) is CC.CC.CC.CC.CC(=O)/C=C/c1ccc(C)cc1C.CCCCC(C)=O.CCc1c(C)cc(C)cc1C.C[C-]=O.C[C-]=O.C[C-]=O.[CH2-]C([CH2-])=Cc1ccc(C)cc1C.[CH2-]c1ccc(C)cc1C.[Y].[Y].[Y].
What is the InChIKey of (E)-4-(2,4-dimethylphenyl)but-3-en-2-one;ethane;ethanone;2-ethyl-1,3,5-trimethylbenzene;hexan-2-one;1-methanidyl-2,4-dimethylbenzene;1-(2-methanidylprop-1-enyl)-2,4-dimethylbenzene;tris(yttrium)?
The InChIKey is WWPYZHCKDPQSKK-FVZYUDCYSA-N. The full InChI is InChI=1S/C12H14O.C12H14.C11H16.C9H11.C6H12O.3C2H3O.4C2H6.3Y/c1-9-4-6-12(10(2)8-9)7-5-11(3)13;1-9(2)7-12-6-5-10(3)8-11(12)4;1-5-11-9(3)6-8(2)7-10(11)4;1-7-4-5-8(2)9(3)6-7;1-3-4-5-6(2)7;3*1-2-3;4*1-2;;;/h4-8H,1-3H3;5-8H,1-2H2,3-4H3;6-7H,5H2,1-4H3;4-6H,2H2,1,3H3;3-5H2,1-2H3;3*1H3;4*1-2H3;;;/q;-2;;-1;;3*-1;;;;;;;/b7-5+;;;;;;;;;;;;;;.
What are the key properties of (E)-4-(2,4-dimethylphenyl)but-3-en-2-one;ethane;ethanone;2-ethyl-1,3,5-trimethylbenzene;hexan-2-one;1-methanidyl-2,4-dimethylbenzene;1-(2-methanidylprop-1-enyl)-2,4-dimethylbenzene;tris(yttrium)?
(E)-4-(2,4-dimethylphenyl)but-3-en-2-one;ethane;ethanone;2-ethyl-1,3,5-trimethylbenzene;hexan-2-one;1-methanidyl-2,4-dimethylbenzene;1-(2-methanidylprop-1-enyl)-2,4-dimethylbenzene;tris(yttrium) has a molecular weight of 1216.22 g/mol, XLogP of 18.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,4-dimethylphenyl)but-3-en-2-one;ethane;ethanone;2-ethyl-1,3,5-trimethylbenzene;hexan-2-one;1-methanidyl-2,4-dimethylbenzene;1-(2-methanidylprop-1-enyl)-2,4-dimethylbenzene;tris(yttrium) is sourced from PubChem (CID 158868562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).