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

C5H9Na4O11P3 — CID 10181081

IUPACtetrasodium;[[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESC/C(=C\COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])CO.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C5H13O11P3.4Na/c1-5(4-6)2-3-14-18(10,11)16-19(12,13)15-17(7,8)9;;;;/h2,6H,3-4H2,1H3,(H,10,11)(H,12,13)(H2,7,8,9);;;;/q;4*+1/p-4/b5-2+;;;;
InChIKeyXMTPBQBKCQOCSS-KXBNGHRXSA-J
MW430.00 g/mol
LogP-14.24
Rot. Bonds8

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

tetrasodium;[[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 10181081) has the molecular formula C5H9Na4O11P3 and a molecular weight of 430.00 g/mol. Its IUPAC name is tetrasodium;[[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Nametetrasodium;[[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
PubChem CID10181081
Molecular FormulaC5H9Na4O11P3
Molecular Weight430.00 g/mol
Exact Mass429.89
IUPAC Nametetrasodium;[[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESC/C(=C\COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])CO.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C5H13O11P3.4Na/c1-5(4-6)2-3-14-18(10,11)16-19(12,13)15-17(7,8)9;;;;/h2,6H,3-4H2,1H3,(H,10,11)(H,12,13)(H2,7,8,9);;;;/q;4*+1/p-4/b5-2+;;;;
InChIKeyXMTPBQBKCQOCSS-KXBNGHRXSA-J
XLogP-14.24
TPSA191.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.00
LogP ≤ 5-14.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
CID 25245563
[oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
CID 134692049
[[(2E,6E)-3,7-dimethylundeca-2,6-dienoxy]-oxidophosphoryl] phosphate
CID 149426615
trisodium;[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-phosphonatooxyphosphinate
CID 59422590
trisodium;[[(2E,6E,10Z)-12-azido-3,7,11-trimethyldodeca-2,6,10-trienoxy]-oxidophosphoryl] phosphate
CID 11248820
trisodium;[[(E)-3-methyl-4-(3-phenyldiazenylphenoxy)but-2-enoxy]-oxidophosphoryl] phosphate
CID 167312190
[hydroxy(oxido)phosphinothioyl] 3,7,11-trimethyldodeca-2,6,10-trienyl phosphate
CID 56947069
[hydroxy-[hydroxy-[(E)-4-hydroxy-3-methylbut-2-enoxy]phosphoryl]oxyphosphoryl] propan-2-yl hydrogen phosphate
CID 50914907
tetrapotassium;disodium;[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl] phosphate
CID 174864856
heptaaluminum;tris([oxido-[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] phosphate)
CID 160593354
[[(2E,6E)-3,7-dimethyl-8-(3-methylanilino)octa-2,6-dienoxy]-oxidophosphoryl] phosphate
CID 123132251
trilithium;neodymium(3+);[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl] phosphate
CID 173241012

Frequently Asked Questions

What is the IUPAC name of tetrasodium;[[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The IUPAC name of tetrasodium;[[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 10181081) is tetrasodium;[[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.
What is the SMILES notation for tetrasodium;[[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The canonical SMILES for tetrasodium;[[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is C/C(=C\COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])CO.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;[[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The InChIKey is XMTPBQBKCQOCSS-KXBNGHRXSA-J. The full InChI is InChI=1S/C5H13O11P3.4Na/c1-5(4-6)2-3-14-18(10,11)16-19(12,13)15-17(7,8)9;;;;/h2,6H,3-4H2,1H3,(H,10,11)(H,12,13)(H2,7,8,9);;;;/q;4*+1/p-4/b5-2+;;;;.
What are the key properties of tetrasodium;[[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
tetrasodium;[[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 430.00 g/mol, XLogP of -14.24, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;[[[(E)-4-hydroxy-3-methylbut-2-enoxy]-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 10181081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).