ethyl 3-oxobutanoate;vanadium

C6H9O3V- — CID 58440433

IUPACethyl 3-oxobutanoate;vanadium
SMILESCCOC(=O)[CH-]C(C)=O.[V]
InChIInChI=1S/C6H9O3.V/c1-3-9-6(8)4-5(2)7;/h4H,3H2,1-2H3;/q-1;
InChIKeyNPAPWLJZXSKELY-UHFFFAOYSA-N
MW180.08 g/mol
LogP0.34
Rot. Bonds3

About ethyl 3-oxobutanoate;vanadium

ethyl 3-oxobutanoate;vanadium (PubChem CID 58440433) has the molecular formula C6H9O3V- and a molecular weight of 180.08 g/mol. Its IUPAC name is ethyl 3-oxobutanoate;vanadium.

Molecular Properties

Compound Nameethyl 3-oxobutanoate;vanadium
PubChem CID58440433
Molecular FormulaC6H9O3V-
Molecular Weight180.08 g/mol
Exact Mass180.00
IUPAC Nameethyl 3-oxobutanoate;vanadium
SMILESCCOC(=O)[CH-]C(C)=O.[V]
InChIInChI=1S/C6H9O3.V/c1-3-9-6(8)4-5(2)7;/h4H,3H2,1-2H3;/q-1;
InChIKeyNPAPWLJZXSKELY-UHFFFAOYSA-N
XLogP0.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.08
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxobutanoate;vanadium?
The IUPAC name of ethyl 3-oxobutanoate;vanadium (CID 58440433) is ethyl 3-oxobutanoate;vanadium.
What is the SMILES notation for ethyl 3-oxobutanoate;vanadium?
The canonical SMILES for ethyl 3-oxobutanoate;vanadium is CCOC(=O)[CH-]C(C)=O.[V].
What is the InChIKey of ethyl 3-oxobutanoate;vanadium?
The InChIKey is NPAPWLJZXSKELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O3.V/c1-3-9-6(8)4-5(2)7;/h4H,3H2,1-2H3;/q-1;.
What are the key properties of ethyl 3-oxobutanoate;vanadium?
ethyl 3-oxobutanoate;vanadium has a molecular weight of 180.08 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxobutanoate;vanadium is sourced from PubChem (CID 58440433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).