ditert-butylphosphoryl acetate

C10H21O3P — CID 87532460

IUPACditert-butylphosphoryl acetate
SMILESCC(=O)OP(=O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C10H21O3P/c1-8(11)13-14(12,9(2,3)4)10(5,6)7/h1-7H3
InChIKeyXQRUNARCRADBFD-UHFFFAOYSA-N
MW220.25 g/mol
LogP3.42
Rot. Bonds1

About ditert-butylphosphoryl acetate

ditert-butylphosphoryl acetate (PubChem CID 87532460) has the molecular formula C10H21O3P and a molecular weight of 220.25 g/mol. Its IUPAC name is ditert-butylphosphoryl acetate.

Molecular Properties

Compound Nameditert-butylphosphoryl acetate
PubChem CID87532460
Molecular FormulaC10H21O3P
Molecular Weight220.25 g/mol
Exact Mass220.12
IUPAC Nameditert-butylphosphoryl acetate
SMILESCC(=O)OP(=O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C10H21O3P/c1-8(11)13-14(12,9(2,3)4)10(5,6)7/h1-7H3
InChIKeyXQRUNARCRADBFD-UHFFFAOYSA-N
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diacetyloxyphosphoryl acetate;hydrate
CID 129021524
dimethylphosphoryl acetate
CID 87462570
lithium;diacetyloxyphosphoryl acetate;hydride
CID 175589936
lithium;potassium;phosphono acetate
CID 71300541
[acetyloxy(diacetyloxyphosphorylmethyl)phosphoryl] acetate
CID 91654231
magnesium bis(diacetyl phosphate)
CID 71300565
[methoxy(methyl)phosphoryl] acetate
CID 10034798
[acetyloxy(ethyl)phosphoryl] acetate
CID 173089018
acetic acid;[acetyloxy(diacetyloxyphosphoryloxy)phosphoryl] acetate
CID 88649282
calcium;[acetyl(acetyloxy)phosphoryl] acetate;hydride
CID 175481862
[fluorooxy(hydroxy)phosphoryl] acetate
CID 54246379
[aminooxy(methyl)phosphoryl] acetate
CID 141024548

Frequently Asked Questions

What is the IUPAC name of ditert-butylphosphoryl acetate?
The IUPAC name of ditert-butylphosphoryl acetate (CID 87532460) is ditert-butylphosphoryl acetate.
What is the SMILES notation for ditert-butylphosphoryl acetate?
The canonical SMILES for ditert-butylphosphoryl acetate is CC(=O)OP(=O)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of ditert-butylphosphoryl acetate?
The InChIKey is XQRUNARCRADBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O3P/c1-8(11)13-14(12,9(2,3)4)10(5,6)7/h1-7H3.
What are the key properties of ditert-butylphosphoryl acetate?
ditert-butylphosphoryl acetate has a molecular weight of 220.25 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butylphosphoryl acetate is sourced from PubChem (CID 87532460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).