[(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate

C5H12O8P2 — CID 11521781

IUPAC[(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen 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)/b5-2-
InChIKeyJVGZIEQWVFXPCX-DJWKRKHSSA-N
MW262.09 g/mol
LogP0.15
Rot. Bonds6

About [(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate

[(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate (PubChem CID 11521781) has the molecular formula C5H12O8P2 and a molecular weight of 262.09 g/mol. Its IUPAC name is [(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate
PubChem CID11521781
Molecular FormulaC5H12O8P2
Molecular Weight262.09 g/mol
Exact Mass262.00
IUPAC Name[(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen 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)/b5-2-
InChIKeyJVGZIEQWVFXPCX-DJWKRKHSSA-N
XLogP0.15
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.09
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-enyl] phosphono hydrogen phosphate?
The IUPAC name of [(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate (CID 11521781) is [(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate?
The canonical SMILES for [(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate is C/C(=C/CO)COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate?
The InChIKey is JVGZIEQWVFXPCX-DJWKRKHSSA-N. 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)/b5-2-.
What are the key properties of [(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate?
[(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate has a molecular weight of 262.09 g/mol, XLogP of 0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate is sourced from PubChem (CID 11521781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).