2-phosphonooxypropyl 2-methylbutanoate

C8H17O6P — CID 170143581

IUPAC2-phosphonooxypropyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(C)OP(=O)(O)O
InChIInChI=1S/C8H17O6P/c1-4-6(2)8(9)13-5-7(3)14-15(10,11)12/h6-7H,4-5H2,1-3H3,(H2,10,11,12)
InChIKeyFYQALEYBWOYASE-UHFFFAOYSA-N
MW240.19 g/mol
LogP1.07
Rot. Bonds6

About 2-phosphonooxypropyl 2-methylbutanoate

2-phosphonooxypropyl 2-methylbutanoate (PubChem CID 170143581) has the molecular formula C8H17O6P and a molecular weight of 240.19 g/mol. Its IUPAC name is 2-phosphonooxypropyl 2-methylbutanoate.

Molecular Properties

Compound Name2-phosphonooxypropyl 2-methylbutanoate
PubChem CID170143581
Molecular FormulaC8H17O6P
Molecular Weight240.19 g/mol
Exact Mass240.08
IUPAC Name2-phosphonooxypropyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(C)OP(=O)(O)O
InChIInChI=1S/C8H17O6P/c1-4-6(2)8(9)13-5-7(3)14-15(10,11)12/h6-7H,4-5H2,1-3H3,(H2,10,11,12)
InChIKeyFYQALEYBWOYASE-UHFFFAOYSA-N
XLogP1.07
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.19
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylbutanoyloxy)propyl 2-methylbutanoate
CID 57009973
2-(2-methylpropoxy)propyl 2-methylbutanoate
CID 174484897
1-ethoxypropan-2-yl dihydrogen phosphate
CID 139431125
2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propyl 2-methylbutanoate
CID 58444916
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate
CID 131979537
2-propylpentyl 2-methylbutanoate
CID 155014190
ethane;ethyl 2-methylbutanoate
CID 144747106
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
ethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate
CID 173279617
[(2S)-1-bromopropan-2-yl] dihydrogen phosphate
CID 174150098
propyl (2R)-2-methylbutanoate
CID 86306230

Frequently Asked Questions

What is the IUPAC name of 2-phosphonooxypropyl 2-methylbutanoate?
The IUPAC name of 2-phosphonooxypropyl 2-methylbutanoate (CID 170143581) is 2-phosphonooxypropyl 2-methylbutanoate.
What is the SMILES notation for 2-phosphonooxypropyl 2-methylbutanoate?
The canonical SMILES for 2-phosphonooxypropyl 2-methylbutanoate is CCC(C)C(=O)OCC(C)OP(=O)(O)O.
What is the InChIKey of 2-phosphonooxypropyl 2-methylbutanoate?
The InChIKey is FYQALEYBWOYASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O6P/c1-4-6(2)8(9)13-5-7(3)14-15(10,11)12/h6-7H,4-5H2,1-3H3,(H2,10,11,12).
What are the key properties of 2-phosphonooxypropyl 2-methylbutanoate?
2-phosphonooxypropyl 2-methylbutanoate has a molecular weight of 240.19 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphonooxypropyl 2-methylbutanoate is sourced from PubChem (CID 170143581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).