dioctylphosphoryl acetate

C18H37O3P — CID 159021834

IUPACdioctylphosphoryl acetate
SMILESCCCCCCCCP(=O)(CCCCCCCC)OC(C)=O
InChIInChI=1S/C18H37O3P/c1-4-6-8-10-12-14-16-22(20,21-18(3)19)17-15-13-11-9-7-5-2/h4-17H2,1-3H3
InChIKeyFCZSJXCXHZKAPL-UHFFFAOYSA-N
MW332.47 g/mol
LogP6.55
Rot. Bonds15

About dioctylphosphoryl acetate

dioctylphosphoryl acetate (PubChem CID 159021834) has the molecular formula C18H37O3P and a molecular weight of 332.47 g/mol. Its IUPAC name is dioctylphosphoryl acetate.

Molecular Properties

Compound Namedioctylphosphoryl acetate
PubChem CID159021834
Molecular FormulaC18H37O3P
Molecular Weight332.47 g/mol
Exact Mass332.25
IUPAC Namedioctylphosphoryl acetate
SMILESCCCCCCCCP(=O)(CCCCCCCC)OC(C)=O
InChIInChI=1S/C18H37O3P/c1-4-6-8-10-12-14-16-22(20,21-18(3)19)17-15-13-11-9-7-5-2/h4-17H2,1-3H3
InChIKeyFCZSJXCXHZKAPL-UHFFFAOYSA-N
XLogP6.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.47
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethaneperoxoic acid;octane
CID 87879495
[butoxy(hexyl)phosphoryl]methanol
CID 86752200
tris(diheptylphosphoryloxy)alumane
CID 170983698
decyl(methoxy)phosphinic acid
CID 54568982
fluorooxy(octyl)phosphinic acid
CID 140648902
decane;phosphono dihydrogen phosphate
CID 157375636
hexylphosphonic acid;octylphosphonic acid
CID 155346901
decoxy(decyl)phosphinic acid;iron
CID 87601920
dodecyl(nonoxy)phosphinic acid
CID 139947157
butane;ethoxy(hexyl)phosphinic acid
CID 174841560
1-[ethyl(octyl)phosphoryl]oxyoctane
CID 174639586
heptoxy(octadecyl)phosphinic acid
CID 139947141

Frequently Asked Questions

What is the IUPAC name of dioctylphosphoryl acetate?
The IUPAC name of dioctylphosphoryl acetate (CID 159021834) is dioctylphosphoryl acetate.
What is the SMILES notation for dioctylphosphoryl acetate?
The canonical SMILES for dioctylphosphoryl acetate is CCCCCCCCP(=O)(CCCCCCCC)OC(C)=O.
What is the InChIKey of dioctylphosphoryl acetate?
The InChIKey is FCZSJXCXHZKAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37O3P/c1-4-6-8-10-12-14-16-22(20,21-18(3)19)17-15-13-11-9-7-5-2/h4-17H2,1-3H3.
What are the key properties of dioctylphosphoryl acetate?
dioctylphosphoryl acetate has a molecular weight of 332.47 g/mol, XLogP of 6.55, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dioctylphosphoryl acetate is sourced from PubChem (CID 159021834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).