aluminum tris(but-2-enyl phenyl phosphate)

C30H36AlO12P3 — CID 173440624

IUPACaluminum tris(but-2-enyl phenyl phosphate)
SMILESCC=CCOP(=O)([O-])Oc1ccccc1.CC=CCOP(=O)([O-])Oc1ccccc1.CC=CCOP(=O)([O-])Oc1ccccc1.[Al+3]
InChIInChI=1S/3C10H13O4P.Al/c3*1-2-3-9-13-15(11,12)14-10-7-5-4-6-8-10;/h3*2-8H,9H2,1H3,(H,11,12);/q;;;+3/p-3
InChIKeyZCIPPXUBNXPCFK-UHFFFAOYSA-K
MW708.51 g/mol
LogP6.00
Rot. Bonds15

About aluminum tris(but-2-enyl phenyl phosphate)

aluminum tris(but-2-enyl phenyl phosphate) (PubChem CID 173440624) has the molecular formula C30H36AlO12P3 and a molecular weight of 708.51 g/mol. Its IUPAC name is aluminum tris(but-2-enyl phenyl phosphate).

Molecular Properties

Compound Namealuminum tris(but-2-enyl phenyl phosphate)
PubChem CID173440624
Molecular FormulaC30H36AlO12P3
Molecular Weight708.51 g/mol
Exact Mass708.12
IUPAC Namealuminum tris(but-2-enyl phenyl phosphate)
SMILESCC=CCOP(=O)([O-])Oc1ccccc1.CC=CCOP(=O)([O-])Oc1ccccc1.CC=CCOP(=O)([O-])Oc1ccccc1.[Al+3]
InChIInChI=1S/3C10H13O4P.Al/c3*1-2-3-9-13-15(11,12)14-10-7-5-4-6-8-10;/h3*2-8H,9H2,1H3,(H,11,12);/q;;;+3/p-3
InChIKeyZCIPPXUBNXPCFK-UHFFFAOYSA-K
XLogP6.00
TPSA175.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.51
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

potassium diphenyl phosphate
CID 23671717
cesium diphenyl phosphate
CID 23664598
but-2-enoxybenzene
CID 564963
zinc ethyl(phenoxy)phosphinate
CID 118975861
but-2-enylperoxybenzene
CID 159061955
disodium;phenyl phosphate
CID 2724225
tetrasodium phenyl phosphate
CID 172856118
(dibenzylamino) phenyl phosphate
CID 23023265
cobalt(2+);methyl(phenoxy)phosphinate
CID 140813109
diphenyl hydrogen phosphate;hept-2-ene
CID 160671397
(4-chlorophenyl) phenyl phosphate
CID 71363636
[ethoxy(phenyl)phosphoryl]oxybenzene
CID 12735424

Frequently Asked Questions

What is the IUPAC name of aluminum tris(but-2-enyl phenyl phosphate)?
The IUPAC name of aluminum tris(but-2-enyl phenyl phosphate) (CID 173440624) is aluminum tris(but-2-enyl phenyl phosphate).
What is the SMILES notation for aluminum tris(but-2-enyl phenyl phosphate)?
The canonical SMILES for aluminum tris(but-2-enyl phenyl phosphate) is CC=CCOP(=O)([O-])Oc1ccccc1.CC=CCOP(=O)([O-])Oc1ccccc1.CC=CCOP(=O)([O-])Oc1ccccc1.[Al+3].
What is the InChIKey of aluminum tris(but-2-enyl phenyl phosphate)?
The InChIKey is ZCIPPXUBNXPCFK-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H13O4P.Al/c3*1-2-3-9-13-15(11,12)14-10-7-5-4-6-8-10;/h3*2-8H,9H2,1H3,(H,11,12);/q;;;+3/p-3.
What are the key properties of aluminum tris(but-2-enyl phenyl phosphate)?
aluminum tris(but-2-enyl phenyl phosphate) has a molecular weight of 708.51 g/mol, XLogP of 6.00, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(but-2-enyl phenyl phosphate) is sourced from PubChem (CID 173440624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).