[3-methylbut-3-enoxy(oxido)phosphoryl]oxy hydrogen phosphate

C5H10O8P2-2 — CID 135057894

IUPAC[3-methylbut-3-enoxy(oxido)phosphoryl]oxy hydrogen phosphate
SMILESC=C(C)CCOP(=O)([O-])OOP(=O)([O-])O
InChIInChI=1S/C5H12O8P2/c1-5(2)3-4-11-15(9,10)13-12-14(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/p-2
InChIKeyFHYIQPVJXVQOFH-UHFFFAOYSA-L
MW260.07 g/mol
LogP-0.15
Rot. Bonds7

About [3-methylbut-3-enoxy(oxido)phosphoryl]oxy hydrogen phosphate

[3-methylbut-3-enoxy(oxido)phosphoryl]oxy hydrogen phosphate (PubChem CID 135057894) has the molecular formula C5H10O8P2-2 and a molecular weight of 260.07 g/mol. Its IUPAC name is [3-methylbut-3-enoxy(oxido)phosphoryl]oxy hydrogen phosphate.

Molecular Properties

Compound Name[3-methylbut-3-enoxy(oxido)phosphoryl]oxy hydrogen phosphate
PubChem CID135057894
Molecular FormulaC5H10O8P2-2
Molecular Weight260.07 g/mol
Exact Mass259.99
IUPAC Name[3-methylbut-3-enoxy(oxido)phosphoryl]oxy hydrogen phosphate
SMILESC=C(C)CCOP(=O)([O-])OOP(=O)([O-])O
InChIInChI=1S/C5H12O8P2/c1-5(2)3-4-11-15(9,10)13-12-14(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/p-2
InChIKeyFHYIQPVJXVQOFH-UHFFFAOYSA-L
XLogP-0.15
TPSA128.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.07
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[3-methylbut-3-enoxy(oxido)phosphoryl] hydrogen phosphate
CID 155617037
3-methylbut-3-enoxy(phosphonato)phosphinate
CID 153279870
bis(3-methylbut-3-enoxy)phosphoryl bis(3-methylbut-3-enyl) phosphate
CID 23615474
[[(3R)-4-carboxy-3-hydroxy-3-methylbutoxy]-oxidophosphoryl]oxy hydrogen phosphate
CID 135058866
[butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate
CID 14086662
[hydroxy(3-methylbut-2-enoxy)phosphoryl] hydrogen phosphate;[hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate;[hydroxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-methylphosphinic acid;methane;molecular hydrogen
CID 160632698
3-methylbut-3-enyl (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoate
CID 176837992
[hydroxy(oxido)phosphoryl]oxy-methylphosphinate
CID 20587792
sodium phosphonooxy hydrogen phosphate
CID 159276907
2-azaniumylethyl hydrogen phosphate
CID 5232324
potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate
CID 122611569
3-methylbut-3-enyl (2R,3S,4R,5R)-6-[bis(3-methylbut-3-enoxy)phosphoryloxy]-2,3,4,5-tetrahydroxyhexanoate
CID 176838001

Frequently Asked Questions

What is the IUPAC name of [3-methylbut-3-enoxy(oxido)phosphoryl]oxy hydrogen phosphate?
The IUPAC name of [3-methylbut-3-enoxy(oxido)phosphoryl]oxy hydrogen phosphate (CID 135057894) is [3-methylbut-3-enoxy(oxido)phosphoryl]oxy hydrogen phosphate.
What is the SMILES notation for [3-methylbut-3-enoxy(oxido)phosphoryl]oxy hydrogen phosphate?
The canonical SMILES for [3-methylbut-3-enoxy(oxido)phosphoryl]oxy hydrogen phosphate is C=C(C)CCOP(=O)([O-])OOP(=O)([O-])O.
What is the InChIKey of [3-methylbut-3-enoxy(oxido)phosphoryl]oxy hydrogen phosphate?
The InChIKey is FHYIQPVJXVQOFH-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H12O8P2/c1-5(2)3-4-11-15(9,10)13-12-14(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/p-2.
What are the key properties of [3-methylbut-3-enoxy(oxido)phosphoryl]oxy hydrogen phosphate?
[3-methylbut-3-enoxy(oxido)phosphoryl]oxy hydrogen phosphate has a molecular weight of 260.07 g/mol, XLogP of -0.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylbut-3-enoxy(oxido)phosphoryl]oxy hydrogen phosphate is sourced from PubChem (CID 135057894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).