tritert-butyl phosphate

C12H27O4P — CID 567509

IUPACtritert-butyl phosphate
SMILESCC(C)(C)OP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C12H27O4P/c1-10(2,3)14-17(13,15-11(4,5)6)16-12(7,8)9/h1-9H3
InChIKeyCQXYINNETWHZTR-UHFFFAOYSA-N
MW266.32 g/mol
LogP4.54
Rot. Bonds3

About tritert-butyl phosphate

tritert-butyl phosphate (PubChem CID 567509) has the molecular formula C12H27O4P and a molecular weight of 266.32 g/mol. Its IUPAC name is tritert-butyl phosphate.

Molecular Properties

Compound Nametritert-butyl phosphate
PubChem CID567509
Molecular FormulaC12H27O4P
Molecular Weight266.32 g/mol
Exact Mass266.16
IUPAC Nametritert-butyl phosphate
SMILESCC(C)(C)OP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C12H27O4P/c1-10(2,3)14-17(13,15-11(4,5)6)16-12(7,8)9/h1-9H3
InChIKeyCQXYINNETWHZTR-UHFFFAOYSA-N
XLogP4.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 54.54
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
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
Ditert-butyl phosphate
CID 4191557

Frequently Asked Questions

What is the IUPAC name of tritert-butyl phosphate?
The IUPAC name of tritert-butyl phosphate (CID 567509) is tritert-butyl phosphate.
What is the SMILES notation for tritert-butyl phosphate?
The canonical SMILES for tritert-butyl phosphate is CC(C)(C)OP(=O)(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of tritert-butyl phosphate?
The InChIKey is CQXYINNETWHZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O4P/c1-10(2,3)14-17(13,15-11(4,5)6)16-12(7,8)9/h1-9H3.
What are the key properties of tritert-butyl phosphate?
tritert-butyl phosphate has a molecular weight of 266.32 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl phosphate is sourced from PubChem (CID 567509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).