aluminum tris(4-oxo-4-pent-1-enoxybutanoate)

C27H39AlO12 — CID 158565593

IUPACaluminum tris(4-oxo-4-pent-1-enoxybutanoate)
SMILESCCCC=COC(=O)CCC(=O)[O-].CCCC=COC(=O)CCC(=O)[O-].CCCC=COC(=O)CCC(=O)[O-].[Al+3]
InChIInChI=1S/3C9H14O4.Al/c3*1-2-3-4-7-13-9(12)6-5-8(10)11;/h3*4,7H,2-3,5-6H2,1H3,(H,10,11);/q;;;+3/p-3
InChIKeyHRKYSGJRVOLFSO-UHFFFAOYSA-K
MW582.58 g/mol
LogP0.74
Rot. Bonds18

About aluminum tris(4-oxo-4-pent-1-enoxybutanoate)

aluminum tris(4-oxo-4-pent-1-enoxybutanoate) (PubChem CID 158565593) has the molecular formula C27H39AlO12 and a molecular weight of 582.58 g/mol. Its IUPAC name is aluminum tris(4-oxo-4-pent-1-enoxybutanoate).

Molecular Properties

Compound Namealuminum tris(4-oxo-4-pent-1-enoxybutanoate)
PubChem CID158565593
Molecular FormulaC27H39AlO12
Molecular Weight582.58 g/mol
Exact Mass582.23
IUPAC Namealuminum tris(4-oxo-4-pent-1-enoxybutanoate)
SMILESCCCC=COC(=O)CCC(=O)[O-].CCCC=COC(=O)CCC(=O)[O-].CCCC=COC(=O)CCC(=O)[O-].[Al+3]
InChIInChI=1S/3C9H14O4.Al/c3*1-2-3-4-7-13-9(12)6-5-8(10)11;/h3*4,7H,2-3,5-6H2,1H3,(H,10,11);/q;;;+3/p-3
InChIKeyHRKYSGJRVOLFSO-UHFFFAOYSA-K
XLogP0.74
TPSA199.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.58
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

potassium 4-hexadec-1-enoxy-4-oxobutanoate
CID 162304251
disodium bis(4-hexadec-1-enoxy-4-oxobutanoate)
CID 173386271
bis(4-dodec-1-enoxy-4-oxobutanoate);mercury(2+)
CID 88743671
disodium bis(4-dodec-1-enoxy-4-oxobutanoate)
CID 173432259
pent-1-enyl hexanoate
CID 54364167
dipotassium;bis(octadec-1-enyl) butanedioate;hydride
CID 174812028
hex-1-enyl hexanoate
CID 54423513
undec-1-enyl pentanoate
CID 150139235
[(E)-hex-1-enyl] heptacosanoate
CID 102118777
octadec-1-enyl tetradecanoate
CID 71417711
docos-1-enyl tetradecanoate
CID 141143815
4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid
CID 19733981

Frequently Asked Questions

What is the IUPAC name of aluminum tris(4-oxo-4-pent-1-enoxybutanoate)?
The IUPAC name of aluminum tris(4-oxo-4-pent-1-enoxybutanoate) (CID 158565593) is aluminum tris(4-oxo-4-pent-1-enoxybutanoate).
What is the SMILES notation for aluminum tris(4-oxo-4-pent-1-enoxybutanoate)?
The canonical SMILES for aluminum tris(4-oxo-4-pent-1-enoxybutanoate) is CCCC=COC(=O)CCC(=O)[O-].CCCC=COC(=O)CCC(=O)[O-].CCCC=COC(=O)CCC(=O)[O-].[Al+3].
What is the InChIKey of aluminum tris(4-oxo-4-pent-1-enoxybutanoate)?
The InChIKey is HRKYSGJRVOLFSO-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H14O4.Al/c3*1-2-3-4-7-13-9(12)6-5-8(10)11;/h3*4,7H,2-3,5-6H2,1H3,(H,10,11);/q;;;+3/p-3.
What are the key properties of aluminum tris(4-oxo-4-pent-1-enoxybutanoate)?
aluminum tris(4-oxo-4-pent-1-enoxybutanoate) has a molecular weight of 582.58 g/mol, XLogP of 0.74, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(4-oxo-4-pent-1-enoxybutanoate) is sourced from PubChem (CID 158565593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).