3-(4-methylbenzene-6-id-1-yl)butanoic acid;tungsten(2+)

C11H12O2W — CID 58005437

IUPAC3-(4-methylbenzene-6-id-1-yl)butanoic acid;tungsten(2+)
SMILES[CH2-]C(CC(=O)O)c1[c-]cc(C)cc1.[W+2]
InChIInChI=1S/C11H12O2.W/c1-8-3-5-10(6-4-8)9(2)7-11(12)13;/h3-5,9H,2,7H2,1H3,(H,12,13);/q-2;+2
InChIKeyBDHOTMUJSNMESY-UHFFFAOYSA-N
MW360.06 g/mol
LogP2.19
Rot. Bonds3

About 3-(4-methylbenzene-6-id-1-yl)butanoic acid;tungsten(2+)

3-(4-methylbenzene-6-id-1-yl)butanoic acid;tungsten(2+) (PubChem CID 58005437) has the molecular formula C11H12O2W and a molecular weight of 360.06 g/mol. Its IUPAC name is 3-(4-methylbenzene-6-id-1-yl)butanoic acid;tungsten(2+).

Molecular Properties

Compound Name3-(4-methylbenzene-6-id-1-yl)butanoic acid;tungsten(2+)
PubChem CID58005437
Molecular FormulaC11H12O2W
Molecular Weight360.06 g/mol
Exact Mass360.03
IUPAC Name3-(4-methylbenzene-6-id-1-yl)butanoic acid;tungsten(2+)
SMILES[CH2-]C(CC(=O)O)c1[c-]cc(C)cc1.[W+2]
InChIInChI=1S/C11H12O2.W/c1-8-3-5-10(6-4-8)9(2)7-11(12)13;/h3-5,9H,2,7H2,1H3,(H,12,13);/q-2;+2
InChIKeyBDHOTMUJSNMESY-UHFFFAOYSA-N
XLogP2.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.06
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-(4-methylbenzene-6-id-1-yl)butanoic acid;tungsten(2+)?
The IUPAC name of 3-(4-methylbenzene-6-id-1-yl)butanoic acid;tungsten(2+) (CID 58005437) is 3-(4-methylbenzene-6-id-1-yl)butanoic acid;tungsten(2+).
What is the SMILES notation for 3-(4-methylbenzene-6-id-1-yl)butanoic acid;tungsten(2+)?
The canonical SMILES for 3-(4-methylbenzene-6-id-1-yl)butanoic acid;tungsten(2+) is [CH2-]C(CC(=O)O)c1[c-]cc(C)cc1.[W+2].
What is the InChIKey of 3-(4-methylbenzene-6-id-1-yl)butanoic acid;tungsten(2+)?
The InChIKey is BDHOTMUJSNMESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.W/c1-8-3-5-10(6-4-8)9(2)7-11(12)13;/h3-5,9H,2,7H2,1H3,(H,12,13);/q-2;+2.
What are the key properties of 3-(4-methylbenzene-6-id-1-yl)butanoic acid;tungsten(2+)?
3-(4-methylbenzene-6-id-1-yl)butanoic acid;tungsten(2+) has a molecular weight of 360.06 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylbenzene-6-id-1-yl)butanoic acid;tungsten(2+) is sourced from PubChem (CID 58005437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).