butanoyl 5-oxohexanoate;zirconium

C10H16O4Zr — CID 89414509

IUPACbutanoyl 5-oxohexanoate;zirconium
SMILESCCCC(=O)OC(=O)CCCC(C)=O.[Zr]
InChIInChI=1S/C10H16O4.Zr/c1-3-5-9(12)14-10(13)7-4-6-8(2)11;/h3-7H2,1-2H3;
InChIKeyMJTFUANTEYZXDC-UHFFFAOYSA-N
MW291.46 g/mol
LogP1.61
Rot. Bonds6

About butanoyl 5-oxohexanoate;zirconium

butanoyl 5-oxohexanoate;zirconium (PubChem CID 89414509) has the molecular formula C10H16O4Zr and a molecular weight of 291.46 g/mol. Its IUPAC name is butanoyl 5-oxohexanoate;zirconium.

Molecular Properties

Compound Namebutanoyl 5-oxohexanoate;zirconium
PubChem CID89414509
Molecular FormulaC10H16O4Zr
Molecular Weight291.46 g/mol
Exact Mass290.01
IUPAC Namebutanoyl 5-oxohexanoate;zirconium
SMILESCCCC(=O)OC(=O)CCCC(C)=O.[Zr]
InChIInChI=1S/C10H16O4.Zr/c1-3-5-9(12)14-10(13)7-4-6-8(2)11;/h3-7H2,1-2H3;
InChIKeyMJTFUANTEYZXDC-UHFFFAOYSA-N
XLogP1.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutanoyl butanedioate
CID 88643975
4-oxopentanoyl undecanoate
CID 54077760
sodium;butanoyl butanoate;hydride
CID 173362700
butanoyl 4-butanoyloxybutanoate
CID 88605153
dipentanoyl hexanedioate
CID 174373362
CID 173079195
CID 173079195
pentadecanoyl hexadecanoate
CID 87499774
europium(3+);hexanoyl hexanoate;trichloride
CID 174528713
ditetradecanoyl hexanedioate
CID 175560209
henicosanoyl docosanoate
CID 175302110
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185

Frequently Asked Questions

What is the IUPAC name of butanoyl 5-oxohexanoate;zirconium?
The IUPAC name of butanoyl 5-oxohexanoate;zirconium (CID 89414509) is butanoyl 5-oxohexanoate;zirconium.
What is the SMILES notation for butanoyl 5-oxohexanoate;zirconium?
The canonical SMILES for butanoyl 5-oxohexanoate;zirconium is CCCC(=O)OC(=O)CCCC(C)=O.[Zr].
What is the InChIKey of butanoyl 5-oxohexanoate;zirconium?
The InChIKey is MJTFUANTEYZXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4.Zr/c1-3-5-9(12)14-10(13)7-4-6-8(2)11;/h3-7H2,1-2H3;.
What are the key properties of butanoyl 5-oxohexanoate;zirconium?
butanoyl 5-oxohexanoate;zirconium has a molecular weight of 291.46 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl 5-oxohexanoate;zirconium is sourced from PubChem (CID 89414509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).