tert-butyl 2-[(E)-3,3-dimethylbut-1-enyl]peroxyethyl hydrogen phosphate

C12H25O6P — CID 164813557

IUPACtert-butyl 2-[(E)-3,3-dimethylbut-1-enyl]peroxyethyl hydrogen phosphate
SMILESCC(C)(C)/C=C/OOCCOP(=O)(O)OC(C)(C)C
InChIInChI=1S/C12H25O6P/c1-11(2,3)7-8-15-16-9-10-17-19(13,14)18-12(4,5)6/h7-8H,9-10H2,1-6H3,(H,13,14)/b8-7+
InChIKeyUYWKMSBZYRADOA-BQYQJAHWSA-N
MW296.30 g/mol
LogP3.43
Rot. Bonds7

About tert-butyl 2-[(E)-3,3-dimethylbut-1-enyl]peroxyethyl hydrogen phosphate

tert-butyl 2-[(E)-3,3-dimethylbut-1-enyl]peroxyethyl hydrogen phosphate (PubChem CID 164813557) has the molecular formula C12H25O6P and a molecular weight of 296.30 g/mol. Its IUPAC name is tert-butyl 2-[(E)-3,3-dimethylbut-1-enyl]peroxyethyl hydrogen phosphate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-3,3-dimethylbut-1-enyl]peroxyethyl hydrogen phosphate
PubChem CID164813557
Molecular FormulaC12H25O6P
Molecular Weight296.30 g/mol
Exact Mass296.14
IUPAC Nametert-butyl 2-[(E)-3,3-dimethylbut-1-enyl]peroxyethyl hydrogen phosphate
SMILESCC(C)(C)/C=C/OOCCOP(=O)(O)OC(C)(C)C
InChIInChI=1S/C12H25O6P/c1-11(2,3)7-8-15-16-9-10-17-19(13,14)18-12(4,5)6/h7-8H,9-10H2,1-6H3,(H,13,14)/b8-7+
InChIKeyUYWKMSBZYRADOA-BQYQJAHWSA-N
XLogP3.43
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate
CID 157111782
tert-butyl 2-[2-[2-[2-[2-[2-[hydroxy(2-hydroxyethoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate
CID 165033493
tert-butyl 2-[(E)-2-[hydroxy-[(hydroxymethyldisulfanyl)methoxy]phosphoryl]oxyethenoxy]peroxyperoxyethyl hydrogen phosphate
CID 160814085
CID 131873404
CID 131873404
[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl acetate
CID 159230701
[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-(2-methylpropyl)phosphinic acid
CID 158213950
benzyl tert-butyl hydrogen phosphate
CID 140989025
tert-butyl methoxy hydrogen phosphate
CID 172731458
2,2-dimethylpropyl 2-(2-methoxyethoxy)ethyl hydrogen phosphate
CID 87720487
methyl 2-propoxyethyl hydrogen phosphate
CID 87066021
prop-1-enyl propyl hydrogen phosphate
CID 87732909
2-[2-[2-[2-[2-[2-[hydroxy(pentan-3-yloxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl propyl hydrogen phosphate
CID 134318658

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-3,3-dimethylbut-1-enyl]peroxyethyl hydrogen phosphate?
The IUPAC name of tert-butyl 2-[(E)-3,3-dimethylbut-1-enyl]peroxyethyl hydrogen phosphate (CID 164813557) is tert-butyl 2-[(E)-3,3-dimethylbut-1-enyl]peroxyethyl hydrogen phosphate.
What is the SMILES notation for tert-butyl 2-[(E)-3,3-dimethylbut-1-enyl]peroxyethyl hydrogen phosphate?
The canonical SMILES for tert-butyl 2-[(E)-3,3-dimethylbut-1-enyl]peroxyethyl hydrogen phosphate is CC(C)(C)/C=C/OOCCOP(=O)(O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(E)-3,3-dimethylbut-1-enyl]peroxyethyl hydrogen phosphate?
The InChIKey is UYWKMSBZYRADOA-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H25O6P/c1-11(2,3)7-8-15-16-9-10-17-19(13,14)18-12(4,5)6/h7-8H,9-10H2,1-6H3,(H,13,14)/b8-7+.
What are the key properties of tert-butyl 2-[(E)-3,3-dimethylbut-1-enyl]peroxyethyl hydrogen phosphate?
tert-butyl 2-[(E)-3,3-dimethylbut-1-enyl]peroxyethyl hydrogen phosphate has a molecular weight of 296.30 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-3,3-dimethylbut-1-enyl]peroxyethyl hydrogen phosphate is sourced from PubChem (CID 164813557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).