4-oxohexanal;zirconium

C6H10O2Zr — CID 175550400

IUPAC4-oxohexanal;zirconium
SMILESCCC(=O)CCC=O.[Zr]
InChIInChI=1S/C6H10O2.Zr/c1-2-6(8)4-3-5-7;/h5H,2-4H2,1H3;
InChIKeyBXUXKNDGGXXNJT-UHFFFAOYSA-N
MW205.37 g/mol
LogP0.94
Rot. Bonds4

About 4-oxohexanal;zirconium

4-oxohexanal;zirconium (PubChem CID 175550400) has the molecular formula C6H10O2Zr and a molecular weight of 205.37 g/mol. Its IUPAC name is 4-oxohexanal;zirconium.

Molecular Properties

Compound Name4-oxohexanal;zirconium
PubChem CID175550400
Molecular FormulaC6H10O2Zr
Molecular Weight205.37 g/mol
Exact Mass203.97
IUPAC Name4-oxohexanal;zirconium
SMILESCCC(=O)CCC=O.[Zr]
InChIInChI=1S/C6H10O2.Zr/c1-2-6(8)4-3-5-7;/h5H,2-4H2,1H3;
InChIKeyBXUXKNDGGXXNJT-UHFFFAOYSA-N
XLogP0.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.37
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

8-oxodecanal
CID 118225653
4-oxodec-7-enal
CID 3016242
(E)-7-methylnon-6-en-3-one
CID 22749805
hexacosane-3,6,9,12,15,18,21,24-octone
CID 175857763
6-amino-4-oxohexanal
CID 23192473
12-hydroxy-4,7,10-trioxododecanal
CID 87281698
(6E,9E,12E,15E,18E,21Z)-tetracosa-6,9,12,15,18,21-hexaen-3-one
CID 90126203
4,7-dioxononanoic acid
CID 131853038
hexadec-6-en-3-one
CID 141403796
heptadecane-3,7,11,15-tetrone
CID 160942813
2,2-dimethyl-5-oxoheptanal
CID 10419414
non-7-en-3-one
CID 56994302

Frequently Asked Questions

What is the IUPAC name of 4-oxohexanal;zirconium?
The IUPAC name of 4-oxohexanal;zirconium (CID 175550400) is 4-oxohexanal;zirconium.
What is the SMILES notation for 4-oxohexanal;zirconium?
The canonical SMILES for 4-oxohexanal;zirconium is CCC(=O)CCC=O.[Zr].
What is the InChIKey of 4-oxohexanal;zirconium?
The InChIKey is BXUXKNDGGXXNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.Zr/c1-2-6(8)4-3-5-7;/h5H,2-4H2,1H3;.
What are the key properties of 4-oxohexanal;zirconium?
4-oxohexanal;zirconium has a molecular weight of 205.37 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxohexanal;zirconium is sourced from PubChem (CID 175550400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).