3-oxobutanoic acid;propane;zirconium

C7H13O3Zr- — CID 175002834

IUPAC3-oxobutanoic acid;propane;zirconium
SMILESCC(=O)CC(=O)O.C[CH-]C.[Zr]
InChIInChI=1S/C4H6O3.C3H7.Zr/c1-3(5)2-4(6)7;1-3-2;/h2H2,1H3,(H,6,7);3H,1-2H3;/q;-1;
InChIKeyCCNIBLTXGDQDRY-UHFFFAOYSA-N
MW236.40 g/mol
LogP1.28
Rot. Bonds2

About 3-oxobutanoic acid;propane;zirconium

3-oxobutanoic acid;propane;zirconium (PubChem CID 175002834) has the molecular formula C7H13O3Zr- and a molecular weight of 236.40 g/mol. Its IUPAC name is 3-oxobutanoic acid;propane;zirconium.

Molecular Properties

Compound Name3-oxobutanoic acid;propane;zirconium
PubChem CID175002834
Molecular FormulaC7H13O3Zr-
Molecular Weight236.40 g/mol
Exact Mass234.99
IUPAC Name3-oxobutanoic acid;propane;zirconium
SMILESCC(=O)CC(=O)O.C[CH-]C.[Zr]
InChIInChI=1S/C4H6O3.C3H7.Zr/c1-3(5)2-4(6)7;1-3-2;/h2H2,1H3,(H,6,7);3H,1-2H3;/q;-1;
InChIKeyCCNIBLTXGDQDRY-UHFFFAOYSA-N
XLogP1.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-oxobutanoic acid;propane;zirconium?
The IUPAC name of 3-oxobutanoic acid;propane;zirconium (CID 175002834) is 3-oxobutanoic acid;propane;zirconium.
What is the SMILES notation for 3-oxobutanoic acid;propane;zirconium?
The canonical SMILES for 3-oxobutanoic acid;propane;zirconium is CC(=O)CC(=O)O.C[CH-]C.[Zr].
What is the InChIKey of 3-oxobutanoic acid;propane;zirconium?
The InChIKey is CCNIBLTXGDQDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C3H7.Zr/c1-3(5)2-4(6)7;1-3-2;/h2H2,1H3,(H,6,7);3H,1-2H3;/q;-1;.
What are the key properties of 3-oxobutanoic acid;propane;zirconium?
3-oxobutanoic acid;propane;zirconium has a molecular weight of 236.40 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutanoic acid;propane;zirconium is sourced from PubChem (CID 175002834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).