(4-hydroxy-3-methylbut-2-enyl) phosphono hydrogen phosphate

C5H12O8P2 — CID 786

IUPAC(4-hydroxy-3-methylbut-2-enyl) phosphono hydrogen phosphate
SMILESCC(=CCOP(=O)(O)OP(=O)(O)O)CO
InChIInChI=1S/C5H12O8P2/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)
InChIKeyMDSIZRKJVDMQOQ-UHFFFAOYSA-N
MW262.09 g/mol
LogP0.15
Rot. Bonds6

About (4-hydroxy-3-methylbut-2-enyl) phosphono hydrogen phosphate

(4-hydroxy-3-methylbut-2-enyl) phosphono hydrogen phosphate (PubChem CID 786) has the molecular formula C5H12O8P2 and a molecular weight of 262.09 g/mol. Its IUPAC name is (4-hydroxy-3-methylbut-2-enyl) phosphono hydrogen phosphate.

Molecular Properties

Compound Name(4-hydroxy-3-methylbut-2-enyl) phosphono hydrogen phosphate
PubChem CID786
Molecular FormulaC5H12O8P2
Molecular Weight262.09 g/mol
Exact Mass262.00
IUPAC Name(4-hydroxy-3-methylbut-2-enyl) phosphono hydrogen phosphate
SMILESCC(=CCOP(=O)(O)OP(=O)(O)O)CO
InChIInChI=1S/C5H12O8P2/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)
InChIKeyMDSIZRKJVDMQOQ-UHFFFAOYSA-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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Related Compounds

(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate
CID 5281976
Dimethylallyl Pyrophosphate
CID 647
(E)-4-Hydroxy-3-methyl-but-2-enyl pyrophosphate
CID 21597501
[(Z)-4-hydroxy-3-methylbut-2-enyl] phosphono hydrogen phosphate
CID 6126867
[(E)-5-hydroxy-4-methylpent-3-enyl] phosphono hydrogen phosphate
CID 25069166
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)-5-hydroxy-4-methylpent-3-enyl] phosphono hydrogen phosphate
CID 44456980
[(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate
CID 11521781
[(E)-4-hydroxy-3-methylbut-2-enyl] dihydrogen phosphate
CID 9920544
[dichloro-[hydroxy-[(E)-4-hydroxy-3-methylbut-2-enoxy]phosphoryl]methyl]phosphonic acid
CID 168477824
[(E)-3-(hydroxymethyl)pent-2-enyl] phosphono hydrogen phosphate
CID 168477825

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methylbut-2-enyl) phosphono hydrogen phosphate?
The IUPAC name of (4-hydroxy-3-methylbut-2-enyl) phosphono hydrogen phosphate (CID 786) is (4-hydroxy-3-methylbut-2-enyl) phosphono hydrogen phosphate.
What is the SMILES notation for (4-hydroxy-3-methylbut-2-enyl) phosphono hydrogen phosphate?
The canonical SMILES for (4-hydroxy-3-methylbut-2-enyl) phosphono hydrogen phosphate is CC(=CCOP(=O)(O)OP(=O)(O)O)CO.
What is the InChIKey of (4-hydroxy-3-methylbut-2-enyl) phosphono hydrogen phosphate?
The InChIKey is MDSIZRKJVDMQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O8P2/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).
What are the key properties of (4-hydroxy-3-methylbut-2-enyl) phosphono hydrogen phosphate?
(4-hydroxy-3-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 (4-hydroxy-3-methylbut-2-enyl) phosphono hydrogen phosphate is sourced from PubChem (CID 786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).