benzene;ethane;methoxymethane;methyl acetate;tungsten(2+)

C21H34O3W — CID 158517733

IUPACbenzene;ethane;methoxymethane;methyl acetate;tungsten(2+)
SMILESCC.CC.COC.COC(C)=O.[W+2].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/2C6H5.C3H6O2.C2H6O.2C2H6.W/c2*1-2-4-6-5-3-1;1-3(4)5-2;1-3-2;2*1-2;/h2*1-5H;1-2H3;1-2H3;2*1-2H3;/q2*-1;;;;;+2
InChIKeyULCNFRQRDOPYTP-UHFFFAOYSA-N
MW518.34 g/mol
LogP5.47
Rot. Bonds

About benzene;ethane;methoxymethane;methyl acetate;tungsten(2+)

benzene;ethane;methoxymethane;methyl acetate;tungsten(2+) (PubChem CID 158517733) has the molecular formula C21H34O3W and a molecular weight of 518.34 g/mol. Its IUPAC name is benzene;ethane;methoxymethane;methyl acetate;tungsten(2+).

Molecular Properties

Compound Namebenzene;ethane;methoxymethane;methyl acetate;tungsten(2+)
PubChem CID158517733
Molecular FormulaC21H34O3W
Molecular Weight518.34 g/mol
Exact Mass518.20
IUPAC Namebenzene;ethane;methoxymethane;methyl acetate;tungsten(2+)
SMILESCC.CC.COC.COC(C)=O.[W+2].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/2C6H5.C3H6O2.C2H6O.2C2H6.W/c2*1-2-4-6-5-3-1;1-3(4)5-2;1-3-2;2*1-2;/h2*1-5H;1-2H3;1-2H3;2*1-2H3;/q2*-1;;;;;+2
InChIKeyULCNFRQRDOPYTP-UHFFFAOYSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.34
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;ethane;methoxymethane;methyl acetate;tungsten(2+)?
The IUPAC name of benzene;ethane;methoxymethane;methyl acetate;tungsten(2+) (CID 158517733) is benzene;ethane;methoxymethane;methyl acetate;tungsten(2+).
What is the SMILES notation for benzene;ethane;methoxymethane;methyl acetate;tungsten(2+)?
The canonical SMILES for benzene;ethane;methoxymethane;methyl acetate;tungsten(2+) is CC.CC.COC.COC(C)=O.[W+2].[c-]1ccccc1.[c-]1ccccc1.
What is the InChIKey of benzene;ethane;methoxymethane;methyl acetate;tungsten(2+)?
The InChIKey is ULCNFRQRDOPYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5.C3H6O2.C2H6O.2C2H6.W/c2*1-2-4-6-5-3-1;1-3(4)5-2;1-3-2;2*1-2;/h2*1-5H;1-2H3;1-2H3;2*1-2H3;/q2*-1;;;;;+2.
What are the key properties of benzene;ethane;methoxymethane;methyl acetate;tungsten(2+)?
benzene;ethane;methoxymethane;methyl acetate;tungsten(2+) has a molecular weight of 518.34 g/mol, XLogP of 5.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;methoxymethane;methyl acetate;tungsten(2+) is sourced from PubChem (CID 158517733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).