[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy hydrogen phosphate

C5H10O9P2-2 — CID 135075744

IUPAC[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy hydrogen phosphate
SMILESC/C(=C\COP(=O)([O-])OOP(=O)([O-])O)CO
InChIInChI=1S/C5H12O9P2/c1-5(4-6)2-3-12-16(10,11)14-13-15(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-2/b5-2+
InChIKeyOGPFHESLRAGNIA-GORDUTHDSA-L
MW276.07 g/mol
LogP-1.18
Rot. Bonds7

About [[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy hydrogen phosphate

[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy hydrogen phosphate (PubChem CID 135075744) has the molecular formula C5H10O9P2-2 and a molecular weight of 276.07 g/mol. Its IUPAC name is [[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy hydrogen phosphate.

Molecular Properties

Compound Name[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy hydrogen phosphate
PubChem CID135075744
Molecular FormulaC5H10O9P2-2
Molecular Weight276.07 g/mol
Exact Mass275.98
IUPAC Name[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy hydrogen phosphate
SMILESC/C(=C\COP(=O)([O-])OOP(=O)([O-])O)CO
InChIInChI=1S/C5H12O9P2/c1-5(4-6)2-3-12-16(10,11)14-13-15(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-2/b5-2+
InChIKeyOGPFHESLRAGNIA-GORDUTHDSA-L
XLogP-1.18
TPSA148.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.07
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

Dimethylallyl Pyrophosphate
CID 647
(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate
CID 5281976
(E)-4-Hydroxy-3-methyl-but-2-enyl pyrophosphate
CID 21597501
[(Z)-4-hydroxy-3-methylbut-2-enyl] phosphono hydrogen phosphate
CID 6126867
[(E)-5-hydroxy-4-methylpent-3-enyl] phosphono hydrogen phosphate
CID 25069166
P-(4-Hydroxy-3-methyl-2-buten-1-yl) trihydrogen (diphosphate)
CID 786
trisodium;[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate
CID 10131450
[(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate
CID 24823437
[(Z)-5-hydroxy-4-methylpent-3-enyl] phosphono hydrogen phosphate
CID 44456980
[(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate
CID 11521781
[(E)-4-hydroxy-3-methylbut-2-enyl] dihydrogen phosphate
CID 9920544
[(E)-3-(hydroxymethyl)pent-2-enyl] phosphono hydrogen phosphate
CID 168477825

Frequently Asked Questions

What is the IUPAC name of [[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy hydrogen phosphate?
The IUPAC name of [[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy hydrogen phosphate (CID 135075744) is [[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy hydrogen phosphate.
What is the SMILES notation for [[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy hydrogen phosphate?
The canonical SMILES for [[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy hydrogen phosphate is C/C(=C\COP(=O)([O-])OOP(=O)([O-])O)CO.
What is the InChIKey of [[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy hydrogen phosphate?
The InChIKey is OGPFHESLRAGNIA-GORDUTHDSA-L. The full InChI is InChI=1S/C5H12O9P2/c1-5(4-6)2-3-12-16(10,11)14-13-15(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-2/b5-2+.
What are the key properties of [[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy hydrogen phosphate?
[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy hydrogen phosphate has a molecular weight of 276.07 g/mol, XLogP of -1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy hydrogen phosphate is sourced from PubChem (CID 135075744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).