(2-ethynoxy-3-hydroxypropyl) dihydrogen phosphate

C5H9O6P — CID 163233183

IUPAC(2-ethynoxy-3-hydroxypropyl) dihydrogen phosphate
SMILESC#COC(CO)COP(=O)(O)O
InChIInChI=1S/C5H9O6P/c1-2-10-5(3-6)4-11-12(7,8)9/h1,5-6H,3-4H2,(H2,7,8,9)
InChIKeyOAULIODETWUQLF-UHFFFAOYSA-N
MW196.09 g/mol
LogP-0.94
Rot. Bonds5

About (2-ethynoxy-3-hydroxypropyl) dihydrogen phosphate

(2-ethynoxy-3-hydroxypropyl) dihydrogen phosphate (PubChem CID 163233183) has the molecular formula C5H9O6P and a molecular weight of 196.09 g/mol. Its IUPAC name is (2-ethynoxy-3-hydroxypropyl) dihydrogen phosphate.

Molecular Properties

Compound Name(2-ethynoxy-3-hydroxypropyl) dihydrogen phosphate
PubChem CID163233183
Molecular FormulaC5H9O6P
Molecular Weight196.09 g/mol
Exact Mass196.01
IUPAC Name(2-ethynoxy-3-hydroxypropyl) dihydrogen phosphate
SMILESC#COC(CO)COP(=O)(O)O
InChIInChI=1S/C5H9O6P/c1-2-10-5(3-6)4-11-12(7,8)9/h1,5-6H,3-4H2,(H2,7,8,9)
InChIKeyOAULIODETWUQLF-UHFFFAOYSA-N
XLogP-0.94
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.09
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2,3-dimethoxypropyl] dihydrogen phosphate
CID 118688296
(1-hydroxy-3-phosphonooxypropan-2-yl) 2-methylprop-2-enoate
CID 22259480
2,3-dihydroxypropyl dihydrogen phosphate;hydrate
CID 88718153
2,3-dihydroxypropyl dihydrogen phosphate;zinc
CID 88760413
[(2S)-1-(hydroxymethoxy)-3-phosphonooxypropan-2-yl] trideca-2,4,6,8,10,12-hexaynoate
CID 59521212
trimagnesium;2,3-dihydroxypropyl dihydrogen phosphate;hydride
CID 174390583
[3,3-dihydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate
CID 141011035
1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate
CID 87339506
[(2R,3R)-3-amino-2,4-dihydroxybutyl] dihydrogen phosphate
CID 89155758
2,3-bis(prop-2-enoxy)propyl dihydrogen phosphate
CID 174891666
2-[(1-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid
CID 54283572
dicalcium;hydride;[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate
CID 173279543

Frequently Asked Questions

What is the IUPAC name of (2-ethynoxy-3-hydroxypropyl) dihydrogen phosphate?
The IUPAC name of (2-ethynoxy-3-hydroxypropyl) dihydrogen phosphate (CID 163233183) is (2-ethynoxy-3-hydroxypropyl) dihydrogen phosphate.
What is the SMILES notation for (2-ethynoxy-3-hydroxypropyl) dihydrogen phosphate?
The canonical SMILES for (2-ethynoxy-3-hydroxypropyl) dihydrogen phosphate is C#COC(CO)COP(=O)(O)O.
What is the InChIKey of (2-ethynoxy-3-hydroxypropyl) dihydrogen phosphate?
The InChIKey is OAULIODETWUQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9O6P/c1-2-10-5(3-6)4-11-12(7,8)9/h1,5-6H,3-4H2,(H2,7,8,9).
What are the key properties of (2-ethynoxy-3-hydroxypropyl) dihydrogen phosphate?
(2-ethynoxy-3-hydroxypropyl) dihydrogen phosphate has a molecular weight of 196.09 g/mol, XLogP of -0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethynoxy-3-hydroxypropyl) dihydrogen phosphate is sourced from PubChem (CID 163233183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).