bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]-oxophosphanium

C12H26O5P+ — CID 135221067

IUPACbis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]-oxophosphanium
SMILESCC(C)(O)C(C)(C)O[P+](=O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C12H26O5P/c1-9(2,13)11(5,6)16-18(15)17-12(7,8)10(3,4)14/h13-14H,1-8H3/q+1
InChIKeyQFACNRSZEGRHFT-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.78
Rot. Bonds6

About bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]-oxophosphanium

bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]-oxophosphanium (PubChem CID 135221067) has the molecular formula C12H26O5P+ and a molecular weight of 281.31 g/mol. Its IUPAC name is bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]-oxophosphanium.

Molecular Properties

Compound Namebis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]-oxophosphanium
PubChem CID135221067
Molecular FormulaC12H26O5P+
Molecular Weight281.31 g/mol
Exact Mass281.15
IUPAC Namebis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]-oxophosphanium
SMILESCC(C)(O)C(C)(C)O[P+](=O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C12H26O5P/c1-9(2,13)11(5,6)16-18(15)17-12(7,8)10(3,4)14/h13-14H,1-8H3/q+1
InChIKeyQFACNRSZEGRHFT-UHFFFAOYSA-N
XLogP2.78
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]-oxophosphanium?
The IUPAC name of bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]-oxophosphanium (CID 135221067) is bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]-oxophosphanium.
What is the SMILES notation for bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]-oxophosphanium?
The canonical SMILES for bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]-oxophosphanium is CC(C)(O)C(C)(C)O[P+](=O)OC(C)(C)C(C)(C)O.
What is the InChIKey of bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]-oxophosphanium?
The InChIKey is QFACNRSZEGRHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O5P/c1-9(2,13)11(5,6)16-18(15)17-12(7,8)10(3,4)14/h13-14H,1-8H3/q+1.
What are the key properties of bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]-oxophosphanium?
bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]-oxophosphanium has a molecular weight of 281.31 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]-oxophosphanium is sourced from PubChem (CID 135221067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).