aluminum tris(ethyl octadec-9-enyl phosphate)

C60H120AlO12P3 — CID 173300326

IUPACaluminum tris(ethyl octadec-9-enyl phosphate)
SMILESCCCCCCCCC=CCCCCCCCCOP(=O)([O-])OCC.CCCCCCCCC=CCCCCCCCCOP(=O)([O-])OCC.CCCCCCCCC=CCCCCCCCCOP(=O)([O-])OCC.[Al+3]
InChIInChI=1S/3C20H41O4P.Al/c3*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(21,22)23-4-2;/h3*11-12H,3-10,13-20H2,1-2H3,(H,21,22);/q;;;+3/p-3
InChIKeyMWUSHKYDBLDFDF-UHFFFAOYSA-K
MW1153.51 g/mol
LogP19.26
Rot. Bonds57

About aluminum tris(ethyl octadec-9-enyl phosphate)

aluminum tris(ethyl octadec-9-enyl phosphate) (PubChem CID 173300326) has the molecular formula C60H120AlO12P3 and a molecular weight of 1153.51 g/mol. Its IUPAC name is aluminum tris(ethyl octadec-9-enyl phosphate).

Molecular Properties

Compound Namealuminum tris(ethyl octadec-9-enyl phosphate)
PubChem CID173300326
Molecular FormulaC60H120AlO12P3
Molecular Weight1153.51 g/mol
Exact Mass1152.78
IUPAC Namealuminum tris(ethyl octadec-9-enyl phosphate)
SMILESCCCCCCCCC=CCCCCCCCCOP(=O)([O-])OCC.CCCCCCCCC=CCCCCCCCCOP(=O)([O-])OCC.CCCCCCCCC=CCCCCCCCCOP(=O)([O-])OCC.[Al+3]
InChIInChI=1S/3C20H41O4P.Al/c3*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(21,22)23-4-2;/h3*11-12H,3-10,13-20H2,1-2H3,(H,21,22);/q;;;+3/p-3
InChIKeyMWUSHKYDBLDFDF-UHFFFAOYSA-K
XLogP19.26
TPSA175.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds57
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.51
LogP ≤ 519.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl hexyl phosphate
CID 22057005
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751
diicosyl phosphate
CID 21219883
zinc bis(dinonyl phosphate)
CID 87237924
disodium bis(dioctadecyl phosphate)
CID 172826116
chromium(2+);dihexyl phosphate
CID 18626712
beryllium bis(dihexadecyl phosphate)
CID 102241208
azanium didecyl phosphate
CID 157179907
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313
potassium dodecyl octyl phosphate
CID 175269895
calcium bis(dihexyl phosphate)
CID 159957382

Frequently Asked Questions

What is the IUPAC name of aluminum tris(ethyl octadec-9-enyl phosphate)?
The IUPAC name of aluminum tris(ethyl octadec-9-enyl phosphate) (CID 173300326) is aluminum tris(ethyl octadec-9-enyl phosphate).
What is the SMILES notation for aluminum tris(ethyl octadec-9-enyl phosphate)?
The canonical SMILES for aluminum tris(ethyl octadec-9-enyl phosphate) is CCCCCCCCC=CCCCCCCCCOP(=O)([O-])OCC.CCCCCCCCC=CCCCCCCCCOP(=O)([O-])OCC.CCCCCCCCC=CCCCCCCCCOP(=O)([O-])OCC.[Al+3].
What is the InChIKey of aluminum tris(ethyl octadec-9-enyl phosphate)?
The InChIKey is MWUSHKYDBLDFDF-UHFFFAOYSA-K. The full InChI is InChI=1S/3C20H41O4P.Al/c3*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(21,22)23-4-2;/h3*11-12H,3-10,13-20H2,1-2H3,(H,21,22);/q;;;+3/p-3.
What are the key properties of aluminum tris(ethyl octadec-9-enyl phosphate)?
aluminum tris(ethyl octadec-9-enyl phosphate) has a molecular weight of 1153.51 g/mol, XLogP of 19.26, 57 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(ethyl octadec-9-enyl phosphate) is sourced from PubChem (CID 173300326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).