aluminum tris(3-oxohept-6-enoate)

C21H27AlO9 — CID 173427604

IUPACaluminum tris(3-oxohept-6-enoate)
SMILESC=CCCC(=O)CC(=O)[O-].C=CCCC(=O)CC(=O)[O-].C=CCCC(=O)CC(=O)[O-].[Al+3]
InChIInChI=1S/3C7H10O3.Al/c3*1-2-3-4-6(8)5-7(9)10;/h3*2H,1,3-5H2,(H,9,10);/q;;;+3/p-3
InChIKeyUTCQNRWPIUMTDO-UHFFFAOYSA-K
MW450.42 g/mol
LogP-1.40
Rot. Bonds15

About aluminum tris(3-oxohept-6-enoate)

aluminum tris(3-oxohept-6-enoate) (PubChem CID 173427604) has the molecular formula C21H27AlO9 and a molecular weight of 450.42 g/mol. Its IUPAC name is aluminum tris(3-oxohept-6-enoate).

Molecular Properties

Compound Namealuminum tris(3-oxohept-6-enoate)
PubChem CID173427604
Molecular FormulaC21H27AlO9
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Namealuminum tris(3-oxohept-6-enoate)
SMILESC=CCCC(=O)CC(=O)[O-].C=CCCC(=O)CC(=O)[O-].C=CCCC(=O)CC(=O)[O-].[Al+3]
InChIInChI=1S/3C7H10O3.Al/c3*1-2-3-4-6(8)5-7(9)10;/h3*2H,1,3-5H2,(H,9,10);/q;;;+3/p-3
InChIKeyUTCQNRWPIUMTDO-UHFFFAOYSA-K
XLogP-1.40
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-oxohept-6-eneperoxoic acid
CID 22070798
1-hydroxyhept-6-en-3-one
CID 152521380
1-methoxyoct-7-ene-2,4-dione
CID 14987394
1-(methylamino)hept-6-en-3-one
CID 116561070
1-(propan-2-ylamino)hex-5-en-2-one
CID 116554839
N-carbamoylpent-4-enamide
CID 152780678
cobalt;undec-10-enoate
CID 160733678
iron(2+);bis(undec-10-enoate)
CID 89315244
calcium undec-10-enoate
CID 23617473
lithium dec-9-enoate
CID 23716774
bis(3-oxohexanoate);bis(zirconium(4+))
CID 158362077
tris(3-oxohexanoate);ruthenium(3+)
CID 159943529

Frequently Asked Questions

What is the IUPAC name of aluminum tris(3-oxohept-6-enoate)?
The IUPAC name of aluminum tris(3-oxohept-6-enoate) (CID 173427604) is aluminum tris(3-oxohept-6-enoate).
What is the SMILES notation for aluminum tris(3-oxohept-6-enoate)?
The canonical SMILES for aluminum tris(3-oxohept-6-enoate) is C=CCCC(=O)CC(=O)[O-].C=CCCC(=O)CC(=O)[O-].C=CCCC(=O)CC(=O)[O-].[Al+3].
What is the InChIKey of aluminum tris(3-oxohept-6-enoate)?
The InChIKey is UTCQNRWPIUMTDO-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H10O3.Al/c3*1-2-3-4-6(8)5-7(9)10;/h3*2H,1,3-5H2,(H,9,10);/q;;;+3/p-3.
What are the key properties of aluminum tris(3-oxohept-6-enoate)?
aluminum tris(3-oxohept-6-enoate) has a molecular weight of 450.42 g/mol, XLogP of -1.40, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(3-oxohept-6-enoate) is sourced from PubChem (CID 173427604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).