ethyl 3-(4-methoxybenzene-6-id-1-yl)butanoate;tungsten(2+)

C13H16O3W — CID 58005413

IUPACethyl 3-(4-methoxybenzene-6-id-1-yl)butanoate;tungsten(2+)
SMILES[CH2-]C(CC(=O)OCC)c1[c-]cc(OC)cc1.[W+2]
InChIInChI=1S/C13H16O3.W/c1-4-16-13(14)9-10(2)11-5-7-12(15-3)8-6-11;/h5,7-8,10H,2,4,9H2,1,3H3;/q-2;+2
InChIKeySQJORRYXCULATD-UHFFFAOYSA-N
MW404.11 g/mol
LogP2.36
Rot. Bonds5

About ethyl 3-(4-methoxybenzene-6-id-1-yl)butanoate;tungsten(2+)

ethyl 3-(4-methoxybenzene-6-id-1-yl)butanoate;tungsten(2+) (PubChem CID 58005413) has the molecular formula C13H16O3W and a molecular weight of 404.11 g/mol. Its IUPAC name is ethyl 3-(4-methoxybenzene-6-id-1-yl)butanoate;tungsten(2+).

Molecular Properties

Compound Nameethyl 3-(4-methoxybenzene-6-id-1-yl)butanoate;tungsten(2+)
PubChem CID58005413
Molecular FormulaC13H16O3W
Molecular Weight404.11 g/mol
Exact Mass404.06
IUPAC Nameethyl 3-(4-methoxybenzene-6-id-1-yl)butanoate;tungsten(2+)
SMILES[CH2-]C(CC(=O)OCC)c1[c-]cc(OC)cc1.[W+2]
InChIInChI=1S/C13H16O3.W/c1-4-16-13(14)9-10(2)11-5-7-12(15-3)8-6-11;/h5,7-8,10H,2,4,9H2,1,3H3;/q-2;+2
InChIKeySQJORRYXCULATD-UHFFFAOYSA-N
XLogP2.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.11
LogP ≤ 52.36
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 ethyl 3-(4-methoxybenzene-6-id-1-yl)butanoate;tungsten(2+)?
The IUPAC name of ethyl 3-(4-methoxybenzene-6-id-1-yl)butanoate;tungsten(2+) (CID 58005413) is ethyl 3-(4-methoxybenzene-6-id-1-yl)butanoate;tungsten(2+).
What is the SMILES notation for ethyl 3-(4-methoxybenzene-6-id-1-yl)butanoate;tungsten(2+)?
The canonical SMILES for ethyl 3-(4-methoxybenzene-6-id-1-yl)butanoate;tungsten(2+) is [CH2-]C(CC(=O)OCC)c1[c-]cc(OC)cc1.[W+2].
What is the InChIKey of ethyl 3-(4-methoxybenzene-6-id-1-yl)butanoate;tungsten(2+)?
The InChIKey is SQJORRYXCULATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3.W/c1-4-16-13(14)9-10(2)11-5-7-12(15-3)8-6-11;/h5,7-8,10H,2,4,9H2,1,3H3;/q-2;+2.
What are the key properties of ethyl 3-(4-methoxybenzene-6-id-1-yl)butanoate;tungsten(2+)?
ethyl 3-(4-methoxybenzene-6-id-1-yl)butanoate;tungsten(2+) has a molecular weight of 404.11 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxybenzene-6-id-1-yl)butanoate;tungsten(2+) is sourced from PubChem (CID 58005413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).