oxiran-2-ylmethyl dihydrogen phosphate;2-propyloxirane

C8H17O6P — CID 118412815

IUPACoxiran-2-ylmethyl dihydrogen phosphate;2-propyloxirane
SMILESCCCC1CO1.O=P(O)(O)OCC1CO1
InChIInChI=1S/C5H10O.C3H7O5P/c1-2-3-5-4-6-5;4-9(5,6)8-2-3-1-7-3/h5H,2-4H2,1H3;3H,1-2H2,(H2,4,5,6)
InChIKeyPRQRHQOVSQEVDS-UHFFFAOYSA-N
MW240.19 g/mol
LogP0.68
Rot. Bonds5

About oxiran-2-ylmethyl dihydrogen phosphate;2-propyloxirane

oxiran-2-ylmethyl dihydrogen phosphate;2-propyloxirane (PubChem CID 118412815) has the molecular formula C8H17O6P and a molecular weight of 240.19 g/mol. Its IUPAC name is oxiran-2-ylmethyl dihydrogen phosphate;2-propyloxirane.

Molecular Properties

Compound Nameoxiran-2-ylmethyl dihydrogen phosphate;2-propyloxirane
PubChem CID118412815
Molecular FormulaC8H17O6P
Molecular Weight240.19 g/mol
Exact Mass240.08
IUPAC Nameoxiran-2-ylmethyl dihydrogen phosphate;2-propyloxirane
SMILESCCCC1CO1.O=P(O)(O)OCC1CO1
InChIInChI=1S/C5H10O.C3H7O5P/c1-2-3-5-4-6-5;4-9(5,6)8-2-3-1-7-3/h5H,2-4H2,1H3;3H,1-2H2,(H2,4,5,6)
InChIKeyPRQRHQOVSQEVDS-UHFFFAOYSA-N
XLogP0.68
TPSA91.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.19
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(oxiran-2-yl)propyl dihydrogen phosphate
CID 139906419
CID 175475934
CID 175475934
2-[[butyl(oxiran-2-ylmethoxy)phosphoryl]oxymethyl]oxirane
CID 21251791
2-(oxiran-2-ylmethoxymethyl)oxirane;propan-1-ol
CID 22222974
2-[[(2S,5R)-5-heptadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide
CID 10347218
2-butyloxirane;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 130365137
[(1S,3S,5R)-5-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl dihydrogen phosphate
CID 134176711
[(2S,5R)-5-(methylamino)oxolan-2-yl]methyl dihydrogen phosphate
CID 146511222
oxolane;2-propyloxirane
CID 175023929
2-octadec-9-enyloxirane;phosphoric acid
CID 173288867
ethanol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87071861
[(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate
CID 91936393

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl dihydrogen phosphate;2-propyloxirane?
The IUPAC name of oxiran-2-ylmethyl dihydrogen phosphate;2-propyloxirane (CID 118412815) is oxiran-2-ylmethyl dihydrogen phosphate;2-propyloxirane.
What is the SMILES notation for oxiran-2-ylmethyl dihydrogen phosphate;2-propyloxirane?
The canonical SMILES for oxiran-2-ylmethyl dihydrogen phosphate;2-propyloxirane is CCCC1CO1.O=P(O)(O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl dihydrogen phosphate;2-propyloxirane?
The InChIKey is PRQRHQOVSQEVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C3H7O5P/c1-2-3-5-4-6-5;4-9(5,6)8-2-3-1-7-3/h5H,2-4H2,1H3;3H,1-2H2,(H2,4,5,6).
What are the key properties of oxiran-2-ylmethyl dihydrogen phosphate;2-propyloxirane?
oxiran-2-ylmethyl dihydrogen phosphate;2-propyloxirane has a molecular weight of 240.19 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl dihydrogen phosphate;2-propyloxirane is sourced from PubChem (CID 118412815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).