(1-hydroxy-2-methylbut-2-enyl) phosphono hydrogen phosphate

C5H12O8P2 — CID 91496823

IUPAC(1-hydroxy-2-methylbut-2-enyl) phosphono hydrogen phosphate
SMILESCC=C(C)C(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H12O8P2/c1-3-4(2)5(6)12-15(10,11)13-14(7,8)9/h3,5-6H,1-2H3,(H,10,11)(H2,7,8,9)
InChIKeyXRAOANXLRPJDOC-UHFFFAOYSA-N
MW262.09 g/mol
LogP0.50
Rot. Bonds5

About (1-hydroxy-2-methylbut-2-enyl) phosphono hydrogen phosphate

(1-hydroxy-2-methylbut-2-enyl) phosphono hydrogen phosphate (PubChem CID 91496823) has the molecular formula C5H12O8P2 and a molecular weight of 262.09 g/mol. Its IUPAC name is (1-hydroxy-2-methylbut-2-enyl) phosphono hydrogen phosphate.

Molecular Properties

Compound Name(1-hydroxy-2-methylbut-2-enyl) phosphono hydrogen phosphate
PubChem CID91496823
Molecular FormulaC5H12O8P2
Molecular Weight262.09 g/mol
Exact Mass262.00
IUPAC Name(1-hydroxy-2-methylbut-2-enyl) phosphono hydrogen phosphate
SMILESCC=C(C)C(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H12O8P2/c1-3-4(2)5(6)12-15(10,11)13-14(7,8)9/h3,5-6H,1-2H3,(H,10,11)(H2,7,8,9)
InChIKeyXRAOANXLRPJDOC-UHFFFAOYSA-N
XLogP0.50
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.09
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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
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)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate
CID 11521781
[(E)-4-hydroxy-3-methylbut-2-enyl] dihydrogen phosphate
CID 9920544
3-(2,4-Dihydroxy-2,4-dioxo-1,3,5,2lambda5,4lambda5-trioxadiphosphinan-6-yl)-2-methylprop-2-en-1-ol
CID 91486184
[(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

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-methylbut-2-enyl) phosphono hydrogen phosphate?
The IUPAC name of (1-hydroxy-2-methylbut-2-enyl) phosphono hydrogen phosphate (CID 91496823) is (1-hydroxy-2-methylbut-2-enyl) phosphono hydrogen phosphate.
What is the SMILES notation for (1-hydroxy-2-methylbut-2-enyl) phosphono hydrogen phosphate?
The canonical SMILES for (1-hydroxy-2-methylbut-2-enyl) phosphono hydrogen phosphate is CC=C(C)C(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of (1-hydroxy-2-methylbut-2-enyl) phosphono hydrogen phosphate?
The InChIKey is XRAOANXLRPJDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O8P2/c1-3-4(2)5(6)12-15(10,11)13-14(7,8)9/h3,5-6H,1-2H3,(H,10,11)(H2,7,8,9).
What are the key properties of (1-hydroxy-2-methylbut-2-enyl) phosphono hydrogen phosphate?
(1-hydroxy-2-methylbut-2-enyl) phosphono hydrogen phosphate has a molecular weight of 262.09 g/mol, XLogP of 0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2-methylbut-2-enyl) phosphono hydrogen phosphate is sourced from PubChem (CID 91496823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).