tert-butyl [3-(2,2-dimethylpropoxy)-2,2-bis(2,2-dimethylpropoxymethyl)propyl] phosphate;methane

C26H58O7P- — CID 158753229

IUPACtert-butyl [3-(2,2-dimethylpropoxy)-2,2-bis(2,2-dimethylpropoxymethyl)propyl] phosphate;methane
SMILESC.C.CC(C)(C)COCC(COCC(C)(C)C)(COCC(C)(C)C)COP(=O)([O-])OC(C)(C)C
InChIInChI=1S/C24H51O7P.2CH4/c1-20(2,3)13-27-16-24(17-28-14-21(4,5)6,18-29-15-22(7,8)9)19-30-32(25,26)31-23(10,11)12;;/h13-19H2,1-12H3,(H,25,26);2*1H4/p-1
InChIKeyINSXZLKAWBCHRM-UHFFFAOYSA-M
MW513.72 g/mol
LogP6.73
Rot. Bonds13

About tert-butyl [3-(2,2-dimethylpropoxy)-2,2-bis(2,2-dimethylpropoxymethyl)propyl] phosphate;methane

tert-butyl [3-(2,2-dimethylpropoxy)-2,2-bis(2,2-dimethylpropoxymethyl)propyl] phosphate;methane (PubChem CID 158753229) has the molecular formula C26H58O7P- and a molecular weight of 513.72 g/mol. Its IUPAC name is tert-butyl [3-(2,2-dimethylpropoxy)-2,2-bis(2,2-dimethylpropoxymethyl)propyl] phosphate;methane.

Molecular Properties

Compound Nametert-butyl [3-(2,2-dimethylpropoxy)-2,2-bis(2,2-dimethylpropoxymethyl)propyl] phosphate;methane
PubChem CID158753229
Molecular FormulaC26H58O7P-
Molecular Weight513.72 g/mol
Exact Mass513.39
IUPAC Nametert-butyl [3-(2,2-dimethylpropoxy)-2,2-bis(2,2-dimethylpropoxymethyl)propyl] phosphate;methane
SMILESC.C.CC(C)(C)COCC(COCC(C)(C)C)(COCC(C)(C)C)COP(=O)([O-])OC(C)(C)C
InChIInChI=1S/C24H51O7P.2CH4/c1-20(2,3)13-27-16-24(17-28-14-21(4,5)6,18-29-15-22(7,8)9)19-30-32(25,26)31-23(10,11)12;;/h13-19H2,1-12H3,(H,25,26);2*1H4/p-1
InChIKeyINSXZLKAWBCHRM-UHFFFAOYSA-M
XLogP6.73
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-(2,2-dimethylpropoxy)-2,2-bis(2,2-dimethylpropoxymethyl)propyl] phosphate;methane?
The IUPAC name of tert-butyl [3-(2,2-dimethylpropoxy)-2,2-bis(2,2-dimethylpropoxymethyl)propyl] phosphate;methane (CID 158753229) is tert-butyl [3-(2,2-dimethylpropoxy)-2,2-bis(2,2-dimethylpropoxymethyl)propyl] phosphate;methane.
What is the SMILES notation for tert-butyl [3-(2,2-dimethylpropoxy)-2,2-bis(2,2-dimethylpropoxymethyl)propyl] phosphate;methane?
The canonical SMILES for tert-butyl [3-(2,2-dimethylpropoxy)-2,2-bis(2,2-dimethylpropoxymethyl)propyl] phosphate;methane is C.C.CC(C)(C)COCC(COCC(C)(C)C)(COCC(C)(C)C)COP(=O)([O-])OC(C)(C)C.
What is the InChIKey of tert-butyl [3-(2,2-dimethylpropoxy)-2,2-bis(2,2-dimethylpropoxymethyl)propyl] phosphate;methane?
The InChIKey is INSXZLKAWBCHRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H51O7P.2CH4/c1-20(2,3)13-27-16-24(17-28-14-21(4,5)6,18-29-15-22(7,8)9)19-30-32(25,26)31-23(10,11)12;;/h13-19H2,1-12H3,(H,25,26);2*1H4/p-1.
What are the key properties of tert-butyl [3-(2,2-dimethylpropoxy)-2,2-bis(2,2-dimethylpropoxymethyl)propyl] phosphate;methane?
tert-butyl [3-(2,2-dimethylpropoxy)-2,2-bis(2,2-dimethylpropoxymethyl)propyl] phosphate;methane has a molecular weight of 513.72 g/mol, XLogP of 6.73, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-(2,2-dimethylpropoxy)-2,2-bis(2,2-dimethylpropoxymethyl)propyl] phosphate;methane is sourced from PubChem (CID 158753229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).