trisodium;[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate

C5H9Na3O8P2 — CID 10131450

IUPACtrisodium;[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate
SMILESC/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CO.[Na+].[Na+].[Na+]
InChIInChI=1S/C5H12O8P2.3Na/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9;;;/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9);;;/q;3*+1/p-3/b5-2+;;;
InChIKeyJHBJAJWTPWXGJI-JZWSQSCTSA-K
MW328.04 g/mol
LogP-10.73
Rot. Bonds6

About trisodium;[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate

trisodium;[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate (PubChem CID 10131450) has the molecular formula C5H9Na3O8P2 and a molecular weight of 328.04 g/mol. Its IUPAC name is trisodium;[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate.

Molecular Properties

Compound Nametrisodium;[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate
PubChem CID10131450
Molecular FormulaC5H9Na3O8P2
Molecular Weight328.04 g/mol
Exact Mass327.95
IUPAC Nametrisodium;[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate
SMILESC/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CO.[Na+].[Na+].[Na+]
InChIInChI=1S/C5H12O8P2.3Na/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9;;;/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9);;;/q;3*+1/p-3/b5-2+;;;
InChIKeyJHBJAJWTPWXGJI-JZWSQSCTSA-K
XLogP-10.73
TPSA142.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.04
LogP ≤ 5-10.73
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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Related Compounds

(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
P-(4-Hydroxy-3-methyl-2-buten-1-yl) trihydrogen (diphosphate)
CID 786
[(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate
CID 24823437
[(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate
CID 11521781
[(E)-4-hydroxy-3-methylbut-2-enyl] dihydrogen phosphate
CID 9920544
(1-Hydroxy-2-methylbut-2-enyl) phosphono hydrogen phosphate
CID 91496823
[(4-Hydroxy-3-methylbut-2-enoxy)-oxidophosphoryl] phosphate
CID 25244663
(E)-4-hydroxy-3-methylbut-2-enyl phosphate
CID 57509572
[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy hydrogen phosphate
CID 135075744
[(E)-4-deuterio-4-hydroxy-3-methylbut-2-enyl] phosphono hydrogen phosphate
CID 10901440

Frequently Asked Questions

What is the IUPAC name of trisodium;[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate?
The IUPAC name of trisodium;[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate (CID 10131450) is trisodium;[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate.
What is the SMILES notation for trisodium;[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate?
The canonical SMILES for trisodium;[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate is C/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CO.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate?
The InChIKey is JHBJAJWTPWXGJI-JZWSQSCTSA-K. The full InChI is InChI=1S/C5H12O8P2.3Na/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9;;;/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9);;;/q;3*+1/p-3/b5-2+;;;.
What are the key properties of trisodium;[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate?
trisodium;[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate has a molecular weight of 328.04 g/mol, XLogP of -10.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl] phosphate is sourced from PubChem (CID 10131450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).