[[(Z)-4-hydroxy-2-methylbut-2-enoxy]-oxidophosphoryl] phosphate

C5H9O8P2-3 — CID 59414195

IUPAC[[(Z)-4-hydroxy-2-methylbut-2-enoxy]-oxidophosphoryl] phosphate
SMILESC/C(=C/CO)COP(=O)([O-])OP(=O)([O-])[O-]
InChIInChI=1S/C5H12O8P2/c1-5(2-3-6)4-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-3/b5-2-
InChIKeyJVGZIEQWVFXPCX-DJWKRKHSSA-K
MW259.07 g/mol
LogP-1.74
Rot. Bonds6

About [[(Z)-4-hydroxy-2-methylbut-2-enoxy]-oxidophosphoryl] phosphate

[[(Z)-4-hydroxy-2-methylbut-2-enoxy]-oxidophosphoryl] phosphate (PubChem CID 59414195) has the molecular formula C5H9O8P2-3 and a molecular weight of 259.07 g/mol. Its IUPAC name is [[(Z)-4-hydroxy-2-methylbut-2-enoxy]-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[(Z)-4-hydroxy-2-methylbut-2-enoxy]-oxidophosphoryl] phosphate
PubChem CID59414195
Molecular FormulaC5H9O8P2-3
Molecular Weight259.07 g/mol
Exact Mass258.98
IUPAC Name[[(Z)-4-hydroxy-2-methylbut-2-enoxy]-oxidophosphoryl] phosphate
SMILESC/C(=C/CO)COP(=O)([O-])OP(=O)([O-])[O-]
InChIInChI=1S/C5H12O8P2/c1-5(2-3-6)4-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-3/b5-2-
InChIKeyJVGZIEQWVFXPCX-DJWKRKHSSA-K
XLogP-1.74
TPSA142.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 5-1.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(Z)-4-hydroxy-2-methylbut-2-enoxy]-oxidophosphoryl] phosphate?
The IUPAC name of [[(Z)-4-hydroxy-2-methylbut-2-enoxy]-oxidophosphoryl] phosphate (CID 59414195) is [[(Z)-4-hydroxy-2-methylbut-2-enoxy]-oxidophosphoryl] phosphate.
What is the SMILES notation for [[(Z)-4-hydroxy-2-methylbut-2-enoxy]-oxidophosphoryl] phosphate?
The canonical SMILES for [[(Z)-4-hydroxy-2-methylbut-2-enoxy]-oxidophosphoryl] phosphate is C/C(=C/CO)COP(=O)([O-])OP(=O)([O-])[O-].
What is the InChIKey of [[(Z)-4-hydroxy-2-methylbut-2-enoxy]-oxidophosphoryl] phosphate?
The InChIKey is JVGZIEQWVFXPCX-DJWKRKHSSA-K. The full InChI is InChI=1S/C5H12O8P2/c1-5(2-3-6)4-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-3/b5-2-.
What are the key properties of [[(Z)-4-hydroxy-2-methylbut-2-enoxy]-oxidophosphoryl] phosphate?
[[(Z)-4-hydroxy-2-methylbut-2-enoxy]-oxidophosphoryl] phosphate has a molecular weight of 259.07 g/mol, XLogP of -1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-4-hydroxy-2-methylbut-2-enoxy]-oxidophosphoryl] phosphate is sourced from PubChem (CID 59414195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).