aluminum tris(ethoxymethyl octadecyl phosphate)

C63H132AlO15P3 — CID 158922030

IUPACaluminum tris(ethoxymethyl octadecyl phosphate)
SMILESCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCOCC.CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCOCC.CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCOCC.[Al+3]
InChIInChI=1S/3C21H45O5P.Al/c3*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-27(22,23)26-21-24-4-2;/h3*3-21H2,1-2H3,(H,22,23);/q;;;+3/p-3
InChIKeyJHYIYBGUYZLICY-UHFFFAOYSA-K
MW1249.64 g/mol
LogP19.85
Rot. Bonds66

About aluminum tris(ethoxymethyl octadecyl phosphate)

aluminum tris(ethoxymethyl octadecyl phosphate) (PubChem CID 158922030) has the molecular formula C63H132AlO15P3 and a molecular weight of 1249.64 g/mol. Its IUPAC name is aluminum tris(ethoxymethyl octadecyl phosphate).

Molecular Properties

Compound Namealuminum tris(ethoxymethyl octadecyl phosphate)
PubChem CID158922030
Molecular FormulaC63H132AlO15P3
Molecular Weight1249.64 g/mol
Exact Mass1248.86
IUPAC Namealuminum tris(ethoxymethyl octadecyl phosphate)
SMILESCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCOCC.CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCOCC.CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCOCC.[Al+3]
InChIInChI=1S/3C21H45O5P.Al/c3*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-27(22,23)26-21-24-4-2;/h3*3-21H2,1-2H3,(H,22,23);/q;;;+3/p-3
InChIKeyJHYIYBGUYZLICY-UHFFFAOYSA-K
XLogP19.85
TPSA203.46 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds66
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.64
LogP ≤ 519.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

diicosyl phosphate
CID 21219883
ethyl hexyl phosphate
CID 22057005
disodium bis(dioctadecyl phosphate)
CID 172826116
zinc bis(dinonyl phosphate)
CID 87237924
beryllium bis(dihexadecyl phosphate)
CID 102241208
chromium(2+);dihexyl phosphate
CID 18626712
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313
azanium didecyl phosphate
CID 157179907
potassium dodecyl octyl phosphate
CID 175269895
calcium bis(dihexyl phosphate)
CID 159957382
bis(dioctyl phosphate);oxotitanium(2+)
CID 139722402
sodium butyl decyl phosphate
CID 174997110

Frequently Asked Questions

What is the IUPAC name of aluminum tris(ethoxymethyl octadecyl phosphate)?
The IUPAC name of aluminum tris(ethoxymethyl octadecyl phosphate) (CID 158922030) is aluminum tris(ethoxymethyl octadecyl phosphate).
What is the SMILES notation for aluminum tris(ethoxymethyl octadecyl phosphate)?
The canonical SMILES for aluminum tris(ethoxymethyl octadecyl phosphate) is CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCOCC.CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCOCC.CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCOCC.[Al+3].
What is the InChIKey of aluminum tris(ethoxymethyl octadecyl phosphate)?
The InChIKey is JHYIYBGUYZLICY-UHFFFAOYSA-K. The full InChI is InChI=1S/3C21H45O5P.Al/c3*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-27(22,23)26-21-24-4-2;/h3*3-21H2,1-2H3,(H,22,23);/q;;;+3/p-3.
What are the key properties of aluminum tris(ethoxymethyl octadecyl phosphate)?
aluminum tris(ethoxymethyl octadecyl phosphate) has a molecular weight of 1249.64 g/mol, XLogP of 19.85, 66 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(ethoxymethyl octadecyl phosphate) is sourced from PubChem (CID 158922030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).