ditert-butyl phosphate

C8H18O4P- — CID 4191557

IUPACditert-butyl phosphate
SMILESCC(C)(C)OP(=O)([O-])OC(C)(C)C
InChIInChI=1S/C8H19O4P/c1-7(2,3)11-13(9,10)12-8(4,5)6/h1-6H3,(H,9,10)/p-1
InChIKeyYEWZQCDRZRYAEB-UHFFFAOYSA-M
MW209.20 g/mol
LogP2.09
Rot. Bonds2

About ditert-butyl phosphate

ditert-butyl phosphate (PubChem CID 4191557) has the molecular formula C8H18O4P- and a molecular weight of 209.20 g/mol. Its IUPAC name is ditert-butyl phosphate.

Molecular Properties

Compound Nameditert-butyl phosphate
PubChem CID4191557
Molecular FormulaC8H18O4P-
Molecular Weight209.20 g/mol
Exact Mass209.09
IUPAC Nameditert-butyl phosphate
SMILESCC(C)(C)OP(=O)([O-])OC(C)(C)C
InChIInChI=1S/C8H19O4P/c1-7(2,3)11-13(9,10)12-8(4,5)6/h1-6H3,(H,9,10)/p-1
InChIKeyYEWZQCDRZRYAEB-UHFFFAOYSA-M
XLogP2.09
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phosphoric acid, bis(1,1-dimethylethyl) ester
CID 429756
Bis(1,1-dimethylethyl) phosphonate
CID 6335290
Di-tert-butyl (chloromethyl) phosphate
CID 11701630
Phosphoric acid, tris(1,1-dimethylethyl) ester
CID 567509
Phosphorous acid, tris(1,1-dimethylethyl) ester
CID 316407
Potassium di-tert-butyl phosphate
CID 23674467
di-tert-butyl hydrogen phosphate; potassium salt
CID 24197410
tert-Butyl phosphate
CID 150997
Phosphoric acid, 1,1-dimethylethyl diethyl ester
CID 567117
t-Butyl phosphinate
CID 11094593
Ditert-butyl ethyl phosphate
CID 12485750
DI-Tert-butyl methylphosphonate
CID 2785301

Frequently Asked Questions

What is the IUPAC name of ditert-butyl phosphate?
The IUPAC name of ditert-butyl phosphate (CID 4191557) is ditert-butyl phosphate.
What is the SMILES notation for ditert-butyl phosphate?
The canonical SMILES for ditert-butyl phosphate is CC(C)(C)OP(=O)([O-])OC(C)(C)C.
What is the InChIKey of ditert-butyl phosphate?
The InChIKey is YEWZQCDRZRYAEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19O4P/c1-7(2,3)11-13(9,10)12-8(4,5)6/h1-6H3,(H,9,10)/p-1.
What are the key properties of ditert-butyl phosphate?
ditert-butyl phosphate has a molecular weight of 209.20 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl phosphate is sourced from PubChem (CID 4191557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).