[(4-hydroxy-3-methylbut-2-enoxy)-oxidophosphoryl] phosphate

C5H9O8P2-3 — CID 25244663

IUPAC[(4-hydroxy-3-methylbut-2-enoxy)-oxidophosphoryl] 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)/p-3
InChIKeyMDSIZRKJVDMQOQ-UHFFFAOYSA-K
MW259.07 g/mol
LogP-1.74
Rot. Bonds6

About [(4-hydroxy-3-methylbut-2-enoxy)-oxidophosphoryl] phosphate

[(4-hydroxy-3-methylbut-2-enoxy)-oxidophosphoryl] phosphate (PubChem CID 25244663) has the molecular formula C5H9O8P2-3 and a molecular weight of 259.07 g/mol. Its IUPAC name is [(4-hydroxy-3-methylbut-2-enoxy)-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[(4-hydroxy-3-methylbut-2-enoxy)-oxidophosphoryl] phosphate
PubChem CID25244663
Molecular FormulaC5H9O8P2-3
Molecular Weight259.07 g/mol
Exact Mass258.98
IUPAC Name[(4-hydroxy-3-methylbut-2-enoxy)-oxidophosphoryl] 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)/p-3
InChIKeyMDSIZRKJVDMQOQ-UHFFFAOYSA-K
XLogP-1.74
TPSA142.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 5-1.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4-hydroxy-3-methylbut-2-enoxy)-oxidophosphoryl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dimethylallyl Pyrophosphate
CID 647
(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
[(E)-5-hydroxy-4-methylpent-3-enyl] phosphono hydrogen phosphate
CID 25069166
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)-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

Frequently Asked Questions

What is the IUPAC name of [(4-hydroxy-3-methylbut-2-enoxy)-oxidophosphoryl] phosphate?
The IUPAC name of [(4-hydroxy-3-methylbut-2-enoxy)-oxidophosphoryl] phosphate (CID 25244663) is [(4-hydroxy-3-methylbut-2-enoxy)-oxidophosphoryl] phosphate.
What is the SMILES notation for [(4-hydroxy-3-methylbut-2-enoxy)-oxidophosphoryl] phosphate?
The canonical SMILES for [(4-hydroxy-3-methylbut-2-enoxy)-oxidophosphoryl] phosphate is CC(=CCOP(=O)([O-])OP(=O)([O-])[O-])CO.
What is the InChIKey of [(4-hydroxy-3-methylbut-2-enoxy)-oxidophosphoryl] phosphate?
The InChIKey is MDSIZRKJVDMQOQ-UHFFFAOYSA-K. 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)/p-3.
What are the key properties of [(4-hydroxy-3-methylbut-2-enoxy)-oxidophosphoryl] phosphate?
[(4-hydroxy-3-methylbut-2-enoxy)-oxidophosphoryl] phosphate has a molecular weight of 259.07 g/mol, XLogP of -1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-hydroxy-3-methylbut-2-enoxy)-oxidophosphoryl] phosphate is sourced from PubChem (CID 25244663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).