[but-1-enoxy(hydroxy)phosphoryl] hydroxy methyl phosphate

C5H12O8P2 — CID 159935734

IUPAC[but-1-enoxy(hydroxy)phosphoryl] hydroxy methyl phosphate
SMILESCCC=COP(=O)(O)OP(=O)(OC)OO
InChIInChI=1S/C5H12O8P2/c1-3-4-5-11-14(7,8)13-15(9,10-2)12-6/h4-6H,3H2,1-2H3,(H,7,8)
InChIKeyOAFOMYWANACDQS-UHFFFAOYSA-N
MW262.09 g/mol
LogP2.29
Rot. Bonds7

About [but-1-enoxy(hydroxy)phosphoryl] hydroxy methyl phosphate

[but-1-enoxy(hydroxy)phosphoryl] hydroxy methyl phosphate (PubChem CID 159935734) has the molecular formula C5H12O8P2 and a molecular weight of 262.09 g/mol. Its IUPAC name is [but-1-enoxy(hydroxy)phosphoryl] hydroxy methyl phosphate.

Molecular Properties

Compound Name[but-1-enoxy(hydroxy)phosphoryl] hydroxy methyl phosphate
PubChem CID159935734
Molecular FormulaC5H12O8P2
Molecular Weight262.09 g/mol
Exact Mass262.00
IUPAC Name[but-1-enoxy(hydroxy)phosphoryl] hydroxy methyl phosphate
SMILESCCC=COP(=O)(O)OP(=O)(OC)OO
InChIInChI=1S/C5H12O8P2/c1-3-4-5-11-14(7,8)13-15(9,10-2)12-6/h4-6H,3H2,1-2H3,(H,7,8)
InChIKeyOAFOMYWANACDQS-UHFFFAOYSA-N
XLogP2.29
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.09
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

but-1-enyl propyl hydrogen phosphate
CID 150120968
hydroxy dimethyl phosphate
CID 126582959
azane;[hydroxy(methoxy)phosphoryl] dimethyl phosphate
CID 174777676
hepta-1,3-dienyl phosphono hydrogen phosphate
CID 168865711
dimethoxyphosphoryl [hydroxy(methoxy)phosphoryl] methyl phosphate
CID 155442140
bis(hept-1-enyl) hydrogen phosphate
CID 54526218
bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate
CID 160525345
prop-1-enyl propyl hydrogen phosphate
CID 87732909
dimethoxyphosphoryl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] methyl phosphate
CID 159233332
(Z)-1-methoxybut-1-ene
CID 5366227
azane;dimethyl hydrogen phosphate;ethanol
CID 174156402
ethyl dihydrogen phosphate;trimethyl phosphate
CID 160912301

Frequently Asked Questions

What is the IUPAC name of [but-1-enoxy(hydroxy)phosphoryl] hydroxy methyl phosphate?
The IUPAC name of [but-1-enoxy(hydroxy)phosphoryl] hydroxy methyl phosphate (CID 159935734) is [but-1-enoxy(hydroxy)phosphoryl] hydroxy methyl phosphate.
What is the SMILES notation for [but-1-enoxy(hydroxy)phosphoryl] hydroxy methyl phosphate?
The canonical SMILES for [but-1-enoxy(hydroxy)phosphoryl] hydroxy methyl phosphate is CCC=COP(=O)(O)OP(=O)(OC)OO.
What is the InChIKey of [but-1-enoxy(hydroxy)phosphoryl] hydroxy methyl phosphate?
The InChIKey is OAFOMYWANACDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O8P2/c1-3-4-5-11-14(7,8)13-15(9,10-2)12-6/h4-6H,3H2,1-2H3,(H,7,8).
What are the key properties of [but-1-enoxy(hydroxy)phosphoryl] hydroxy methyl phosphate?
[but-1-enoxy(hydroxy)phosphoryl] hydroxy methyl phosphate has a molecular weight of 262.09 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [but-1-enoxy(hydroxy)phosphoryl] hydroxy methyl phosphate is sourced from PubChem (CID 159935734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).