5-acetyl-6-oxoheptanal;zirconium

C9H14O3Zr — CID 87182173

IUPAC5-acetyl-6-oxoheptanal;zirconium
SMILESCC(=O)C(CCCC=O)C(C)=O.[Zr]
InChIInChI=1S/C9H14O3.Zr/c1-7(11)9(8(2)12)5-3-4-6-10;/h6,9H,3-5H2,1-2H3;
InChIKeyDIJJFQDJWOTGSN-UHFFFAOYSA-N
MW261.43 g/mol
LogP1.15
Rot. Bonds6

About 5-acetyl-6-oxoheptanal;zirconium

5-acetyl-6-oxoheptanal;zirconium (PubChem CID 87182173) has the molecular formula C9H14O3Zr and a molecular weight of 261.43 g/mol. Its IUPAC name is 5-acetyl-6-oxoheptanal;zirconium.

Molecular Properties

Compound Name5-acetyl-6-oxoheptanal;zirconium
PubChem CID87182173
Molecular FormulaC9H14O3Zr
Molecular Weight261.43 g/mol
Exact Mass260.00
IUPAC Name5-acetyl-6-oxoheptanal;zirconium
SMILESCC(=O)C(CCCC=O)C(C)=O.[Zr]
InChIInChI=1S/C9H14O3.Zr/c1-7(11)9(8(2)12)5-3-4-6-10;/h6,9H,3-5H2,1-2H3;
InChIKeyDIJJFQDJWOTGSN-UHFFFAOYSA-N
XLogP1.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,6-diacetyloctane-2,7-dione
CID 4712238
2-acetylhept-6-enoic acid
CID 14867645
2-methyl-6-oxohexanoic acid
CID 19986900
iron(3+);tris(3-pentylpentane-2,4-dione)
CID 159636722
5-acetyl-6-oxoheptanoic acid
CID 21079454
3-(10-aminodecyl)pentane-2,4-dione
CID 71337648
7-oxohept-1-en-3-yl acetate
CID 11052076
5-hydroxyoctanal
CID 54248840
2-hydroxy-6-oxohexanamide
CID 175466908
(2S)-2-amino-6-oxohexanamide
CID 54192853
methyl (Z)-2-acetylnon-6-enoate
CID 102437787
3-(3-iminopropyl)pentane-2,4-dione
CID 88727251

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-oxoheptanal;zirconium?
The IUPAC name of 5-acetyl-6-oxoheptanal;zirconium (CID 87182173) is 5-acetyl-6-oxoheptanal;zirconium.
What is the SMILES notation for 5-acetyl-6-oxoheptanal;zirconium?
The canonical SMILES for 5-acetyl-6-oxoheptanal;zirconium is CC(=O)C(CCCC=O)C(C)=O.[Zr].
What is the InChIKey of 5-acetyl-6-oxoheptanal;zirconium?
The InChIKey is DIJJFQDJWOTGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3.Zr/c1-7(11)9(8(2)12)5-3-4-6-10;/h6,9H,3-5H2,1-2H3;.
What are the key properties of 5-acetyl-6-oxoheptanal;zirconium?
5-acetyl-6-oxoheptanal;zirconium has a molecular weight of 261.43 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-oxoheptanal;zirconium is sourced from PubChem (CID 87182173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).