tert-butyl 2,2-dimethylpropyl phosphate;ditert-butyl phosphate;bis(2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]propane)

C35H78O10P2-2 — CID 159361184

IUPACtert-butyl 2,2-dimethylpropyl phosphate;ditert-butyl phosphate;bis(2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]propane)
SMILESCC(C)(C)COC(C)(C)C.CC(C)(C)COC(C)(C)C.CC(C)(C)COP(=O)([O-])OC(C)(C)C.CC(C)(C)OP(=O)([O-])OC(C)(C)C
InChIInChI=1S/C9H21O4P.2C9H20O.C8H19O4P/c1-8(2,3)7-12-14(10,11)13-9(4,5)6;2*1-8(2,3)7-10-9(4,5)6;1-7(2,3)11-13(9,10)12-8(4,5)6/h7H2,1-6H3,(H,10,11);2*7H2,1-6H3;1-6H3,(H,9,10)/p-2
InChIKeyLIOFJOUJYVWKCK-UHFFFAOYSA-L
MW720.95 g/mol
LogP10.11
Rot. Bonds7

About tert-butyl 2,2-dimethylpropyl phosphate;ditert-butyl phosphate;bis(2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]propane)

tert-butyl 2,2-dimethylpropyl phosphate;ditert-butyl phosphate;bis(2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]propane) (PubChem CID 159361184) has the molecular formula C35H78O10P2-2 and a molecular weight of 720.95 g/mol. Its IUPAC name is tert-butyl 2,2-dimethylpropyl phosphate;ditert-butyl phosphate;bis(2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]propane).

Molecular Properties

Compound Nametert-butyl 2,2-dimethylpropyl phosphate;ditert-butyl phosphate;bis(2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]propane)
PubChem CID159361184
Molecular FormulaC35H78O10P2-2
Molecular Weight720.95 g/mol
Exact Mass720.51
IUPAC Nametert-butyl 2,2-dimethylpropyl phosphate;ditert-butyl phosphate;bis(2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]propane)
SMILESCC(C)(C)COC(C)(C)C.CC(C)(C)COC(C)(C)C.CC(C)(C)COP(=O)([O-])OC(C)(C)C.CC(C)(C)OP(=O)([O-])OC(C)(C)C
InChIInChI=1S/C9H21O4P.2C9H20O.C8H19O4P/c1-8(2,3)7-12-14(10,11)13-9(4,5)6;2*1-8(2,3)7-10-9(4,5)6;1-7(2,3)11-13(9,10)12-8(4,5)6/h7H2,1-6H3,(H,10,11);2*7H2,1-6H3;1-6H3,(H,9,10)/p-2
InChIKeyLIOFJOUJYVWKCK-UHFFFAOYSA-L
XLogP10.11
TPSA135.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.95
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [3-(2,2-dimethylpropoxy)-2,2-bis(2,2-dimethylpropoxymethyl)propyl] phosphate;methane
CID 158753229
silver ditert-butyl phosphate
CID 18428988
2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]propane;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
CID 157208820
diazanium;tert-butyl phosphate
CID 121268914
2,2-dimethylpropyl-[[(2-methylpropan-2-yl)oxy-oxidophosphoryl]methoxy]phosphinate
CID 162060940
1-[methoxy(methyl)phosphoryl]oxy-2,2-dimethylpropane
CID 91752261
1-[2,2-dimethylpropoxy(methylselanyl)phosphoryl]oxy-2,2-dimethylpropane
CID 15094862
chloro(iodo)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;methane;tributylazanium
CID 169430874
2-(2,2-difluoropropoxy)-2-methylpropane
CID 88885864
1-[2,2-dimethylpropoxy(propyl)phosphoryl]oxy-2,2-dimethylpropane
CID 14898577
potassium;chloro(chlorosulfonyloxy)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;iodomethane
CID 162107188
bis(1-di(propan-2-yl)phosphoryloxy-2,2-dimethylpropane);bis(2-di(propan-2-yl)phosphoryloxypropane)
CID 159940228

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethylpropyl phosphate;ditert-butyl phosphate;bis(2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]propane)?
The IUPAC name of tert-butyl 2,2-dimethylpropyl phosphate;ditert-butyl phosphate;bis(2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]propane) (CID 159361184) is tert-butyl 2,2-dimethylpropyl phosphate;ditert-butyl phosphate;bis(2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]propane).
What is the SMILES notation for tert-butyl 2,2-dimethylpropyl phosphate;ditert-butyl phosphate;bis(2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]propane)?
The canonical SMILES for tert-butyl 2,2-dimethylpropyl phosphate;ditert-butyl phosphate;bis(2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]propane) is CC(C)(C)COC(C)(C)C.CC(C)(C)COC(C)(C)C.CC(C)(C)COP(=O)([O-])OC(C)(C)C.CC(C)(C)OP(=O)([O-])OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2-dimethylpropyl phosphate;ditert-butyl phosphate;bis(2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]propane)?
The InChIKey is LIOFJOUJYVWKCK-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H21O4P.2C9H20O.C8H19O4P/c1-8(2,3)7-12-14(10,11)13-9(4,5)6;2*1-8(2,3)7-10-9(4,5)6;1-7(2,3)11-13(9,10)12-8(4,5)6/h7H2,1-6H3,(H,10,11);2*7H2,1-6H3;1-6H3,(H,9,10)/p-2.
What are the key properties of tert-butyl 2,2-dimethylpropyl phosphate;ditert-butyl phosphate;bis(2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]propane)?
tert-butyl 2,2-dimethylpropyl phosphate;ditert-butyl phosphate;bis(2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]propane) has a molecular weight of 720.95 g/mol, XLogP of 10.11, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethylpropyl phosphate;ditert-butyl phosphate;bis(2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]propane) is sourced from PubChem (CID 159361184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).