ethane;5-ethylhept-1-en-3-one;bis(hex-1-en-3-one);6-hydroxyoct-1-en-3-one;methane;bis(2-methylphenol);propane;styrene;toluene;tetrakis(yttrium)

C73H128O7Y4-4 — CID 159903952

IUPACethane;5-ethylhept-1-en-3-one;bis(hex-1-en-3-one);6-hydroxyoct-1-en-3-one;methane;bis(2-methylphenol);propane;styrene;toluene;tetrakis(yttrium)
SMILESC.C.C.C.C.C.C=Cc1ccccc1.C=[C-]C(=O)CC(CC)CC.C=[C-]C(=O)CCC.C=[C-]C(=O)CCC.C=[C-]C(=O)CCC(O)CC.CC.CC.CC.CCC.Cc1ccccc1.Cc1ccccc1O.Cc1ccccc1O.[Y].[Y].[Y].[Y]
InChIInChI=1S/C9H15O.C8H13O2.C8H8.2C7H8O.C7H8.2C6H9O.C3H8.3C2H6.6CH4.4Y/c1-4-8(5-2)7-9(10)6-3;1-3-7(9)5-6-8(10)4-2;1-2-8-6-4-3-5-7-8;2*1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7;2*1-3-5-6(7)4-2;1-3-2;3*1-2;;;;;;;;;;/h8H,3-5,7H2,1-2H3;8,10H,1,4-6H2,2H3;2-7H,1H2;2*2-5,8H,1H3;2-6H,1H3;2*2-3,5H2,1H3;3H2,1-2H3;3*1-2H3;6*1H4;;;;/q2*-1;;;;;2*-1;;;;;;;;;;;;;;
InChIKeyXOSZPBPLIJNVNY-UHFFFAOYSA-N
MW1473.44 g/mol
LogP22.18
Rot. Bonds17

About ethane;5-ethylhept-1-en-3-one;bis(hex-1-en-3-one);6-hydroxyoct-1-en-3-one;methane;bis(2-methylphenol);propane;styrene;toluene;tetrakis(yttrium)

ethane;5-ethylhept-1-en-3-one;bis(hex-1-en-3-one);6-hydroxyoct-1-en-3-one;methane;bis(2-methylphenol);propane;styrene;toluene;tetrakis(yttrium) (PubChem CID 159903952) has the molecular formula C73H128O7Y4-4 and a molecular weight of 1473.44 g/mol. Its IUPAC name is ethane;5-ethylhept-1-en-3-one;bis(hex-1-en-3-one);6-hydroxyoct-1-en-3-one;methane;bis(2-methylphenol);propane;styrene;toluene;tetrakis(yttrium).

Molecular Properties

Compound Nameethane;5-ethylhept-1-en-3-one;bis(hex-1-en-3-one);6-hydroxyoct-1-en-3-one;methane;bis(2-methylphenol);propane;styrene;toluene;tetrakis(yttrium)
PubChem CID159903952
Molecular FormulaC73H128O7Y4-4
Molecular Weight1473.44 g/mol
Exact Mass1472.59
IUPAC Nameethane;5-ethylhept-1-en-3-one;bis(hex-1-en-3-one);6-hydroxyoct-1-en-3-one;methane;bis(2-methylphenol);propane;styrene;toluene;tetrakis(yttrium)
SMILESC.C.C.C.C.C.C=Cc1ccccc1.C=[C-]C(=O)CC(CC)CC.C=[C-]C(=O)CCC.C=[C-]C(=O)CCC.C=[C-]C(=O)CCC(O)CC.CC.CC.CC.CCC.Cc1ccccc1.Cc1ccccc1O.Cc1ccccc1O.[Y].[Y].[Y].[Y]
InChIInChI=1S/C9H15O.C8H13O2.C8H8.2C7H8O.C7H8.2C6H9O.C3H8.3C2H6.6CH4.4Y/c1-4-8(5-2)7-9(10)6-3;1-3-7(9)5-6-8(10)4-2;1-2-8-6-4-3-5-7-8;2*1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7;2*1-3-5-6(7)4-2;1-3-2;3*1-2;;;;;;;;;;/h8H,3-5,7H2,1-2H3;8,10H,1,4-6H2,2H3;2-7H,1H2;2*2-5,8H,1H3;2-6H,1H3;2*2-3,5H2,1H3;3H2,1-2H3;3*1-2H3;6*1H4;;;;/q2*-1;;;;;2*-1;;;;;;;;;;;;;;
InChIKeyXOSZPBPLIJNVNY-UHFFFAOYSA-N
XLogP22.18
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001473.44
LogP ≤ 522.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;5-ethylhept-1-en-3-one;bis(hex-1-en-3-one);6-hydroxyoct-1-en-3-one;methane;bis(2-methylphenol);propane;styrene;toluene;tetrakis(yttrium) with MolForge

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Related Compounds

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CID 145499887
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CID 158833032
styrene;1,2-xylene;1,3-xylene;1,4-xylene
CID 160527972
1-ethenyl-4-methylbenzene;styrene
CID 159659441
3-methoxypentanoic acid;styrene
CID 174406567
dibutyl but-2-enedioate;styrene
CID 70528436
benzene;ethane;styrene
CID 21219610
4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene
CID 87319576
pentan-2-one;toluene
CID 70447052
(Z)-but-2-enedioic acid;styrene
CID 67731875

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethylhept-1-en-3-one;bis(hex-1-en-3-one);6-hydroxyoct-1-en-3-one;methane;bis(2-methylphenol);propane;styrene;toluene;tetrakis(yttrium)?
The IUPAC name of ethane;5-ethylhept-1-en-3-one;bis(hex-1-en-3-one);6-hydroxyoct-1-en-3-one;methane;bis(2-methylphenol);propane;styrene;toluene;tetrakis(yttrium) (CID 159903952) is ethane;5-ethylhept-1-en-3-one;bis(hex-1-en-3-one);6-hydroxyoct-1-en-3-one;methane;bis(2-methylphenol);propane;styrene;toluene;tetrakis(yttrium).
What is the SMILES notation for ethane;5-ethylhept-1-en-3-one;bis(hex-1-en-3-one);6-hydroxyoct-1-en-3-one;methane;bis(2-methylphenol);propane;styrene;toluene;tetrakis(yttrium)?
The canonical SMILES for ethane;5-ethylhept-1-en-3-one;bis(hex-1-en-3-one);6-hydroxyoct-1-en-3-one;methane;bis(2-methylphenol);propane;styrene;toluene;tetrakis(yttrium) is C.C.C.C.C.C.C=Cc1ccccc1.C=[C-]C(=O)CC(CC)CC.C=[C-]C(=O)CCC.C=[C-]C(=O)CCC.C=[C-]C(=O)CCC(O)CC.CC.CC.CC.CCC.Cc1ccccc1.Cc1ccccc1O.Cc1ccccc1O.[Y].[Y].[Y].[Y].
What is the InChIKey of ethane;5-ethylhept-1-en-3-one;bis(hex-1-en-3-one);6-hydroxyoct-1-en-3-one;methane;bis(2-methylphenol);propane;styrene;toluene;tetrakis(yttrium)?
The InChIKey is XOSZPBPLIJNVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O.C8H13O2.C8H8.2C7H8O.C7H8.2C6H9O.C3H8.3C2H6.6CH4.4Y/c1-4-8(5-2)7-9(10)6-3;1-3-7(9)5-6-8(10)4-2;1-2-8-6-4-3-5-7-8;2*1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7;2*1-3-5-6(7)4-2;1-3-2;3*1-2;;;;;;;;;;/h8H,3-5,7H2,1-2H3;8,10H,1,4-6H2,2H3;2-7H,1H2;2*2-5,8H,1H3;2-6H,1H3;2*2-3,5H2,1H3;3H2,1-2H3;3*1-2H3;6*1H4;;;;/q2*-1;;;;;2*-1;;;;;;;;;;;;;;.
What are the key properties of ethane;5-ethylhept-1-en-3-one;bis(hex-1-en-3-one);6-hydroxyoct-1-en-3-one;methane;bis(2-methylphenol);propane;styrene;toluene;tetrakis(yttrium)?
ethane;5-ethylhept-1-en-3-one;bis(hex-1-en-3-one);6-hydroxyoct-1-en-3-one;methane;bis(2-methylphenol);propane;styrene;toluene;tetrakis(yttrium) has a molecular weight of 1473.44 g/mol, XLogP of 22.18, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethylhept-1-en-3-one;bis(hex-1-en-3-one);6-hydroxyoct-1-en-3-one;methane;bis(2-methylphenol);propane;styrene;toluene;tetrakis(yttrium) is sourced from PubChem (CID 159903952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).