[(E)-4-hydroxybut-2-enyl] [hydroxy-[hydroxy(2-methylbut-3-enoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate

C9H19O11P3 — CID 50914615

IUPAC[(E)-4-hydroxybut-2-enyl] [hydroxy-[hydroxy(2-methylbut-3-enoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
SMILESC=CC(C)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC/C=C/CO
InChIInChI=1S/C9H19O11P3/c1-3-9(2)8-18-22(13,14)20-23(15,16)19-21(11,12)17-7-5-4-6-10/h3-5,9-10H,1,6-8H2,2H3,(H,11,12)(H,13,14)(H,15,16)/b5-4+
InChIKeyKIEJAIBNWSKLBH-SNAWJCMRSA-N
MW396.16 g/mol
LogP1.72
Rot. Bonds12

About [(E)-4-hydroxybut-2-enyl] [hydroxy-[hydroxy(2-methylbut-3-enoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate

[(E)-4-hydroxybut-2-enyl] [hydroxy-[hydroxy(2-methylbut-3-enoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate (PubChem CID 50914615) has the molecular formula C9H19O11P3 and a molecular weight of 396.16 g/mol. Its IUPAC name is [(E)-4-hydroxybut-2-enyl] [hydroxy-[hydroxy(2-methylbut-3-enoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(E)-4-hydroxybut-2-enyl] [hydroxy-[hydroxy(2-methylbut-3-enoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
PubChem CID50914615
Molecular FormulaC9H19O11P3
Molecular Weight396.16 g/mol
Exact Mass396.01
IUPAC Name[(E)-4-hydroxybut-2-enyl] [hydroxy-[hydroxy(2-methylbut-3-enoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
SMILESC=CC(C)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC/C=C/CO
InChIInChI=1S/C9H19O11P3/c1-3-9(2)8-18-22(13,14)20-23(15,16)19-21(11,12)17-7-5-4-6-10/h3-5,9-10H,1,6-8H2,2H3,(H,11,12)(H,13,14)(H,15,16)/b5-4+
InChIKeyKIEJAIBNWSKLBH-SNAWJCMRSA-N
XLogP1.72
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.16
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-methylpent-4-enyl phosphono hydrogen phosphate
CID 101387104
[hydroxy-[hydroxy-[(E)-4-hydroxy-3-methylbut-2-enoxy]phosphoryl]oxyphosphoryl] propan-2-yl hydrogen phosphate
CID 50914907
[hydroxy-(2-hydroxy-3-methylbut-3-enoxy)phosphoryl] phosphono hydrogen phosphate
CID 10224589
[hydroxy-(2-hydroxy-3-oxopropoxy)phosphoryl] phosphono hydrogen phosphate
CID 87287874
[(2S)-2,4-dihydroxy-3-methylbutyl] phosphono hydrogen phosphate
CID 91754583
[[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 130222863
[hydroxy(phosphonooxy)phosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] hydrogen phosphate
CID 126564236
methane;prop-2-enyl dihydrogen phosphate
CID 87755414
azane;[ethoxy(hydroxy)phosphoryl] ethyl hydrogen phosphate
CID 173014442
2-ethenylbut-3-enyl dihydrogen phosphate
CID 90185562
ethenyl 2-(2-hydroxypropoxy)propyl hydrogen phosphate
CID 88836579
[[(2R,3S)-2-(fluoromethyl)-3-hydroxy-2-methoxyhex-5-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 134366243

Frequently Asked Questions

What is the IUPAC name of [(E)-4-hydroxybut-2-enyl] [hydroxy-[hydroxy(2-methylbut-3-enoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate?
The IUPAC name of [(E)-4-hydroxybut-2-enyl] [hydroxy-[hydroxy(2-methylbut-3-enoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate (CID 50914615) is [(E)-4-hydroxybut-2-enyl] [hydroxy-[hydroxy(2-methylbut-3-enoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for [(E)-4-hydroxybut-2-enyl] [hydroxy-[hydroxy(2-methylbut-3-enoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate?
The canonical SMILES for [(E)-4-hydroxybut-2-enyl] [hydroxy-[hydroxy(2-methylbut-3-enoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate is C=CC(C)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC/C=C/CO.
What is the InChIKey of [(E)-4-hydroxybut-2-enyl] [hydroxy-[hydroxy(2-methylbut-3-enoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate?
The InChIKey is KIEJAIBNWSKLBH-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H19O11P3/c1-3-9(2)8-18-22(13,14)20-23(15,16)19-21(11,12)17-7-5-4-6-10/h3-5,9-10H,1,6-8H2,2H3,(H,11,12)(H,13,14)(H,15,16)/b5-4+.
What are the key properties of [(E)-4-hydroxybut-2-enyl] [hydroxy-[hydroxy(2-methylbut-3-enoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate?
[(E)-4-hydroxybut-2-enyl] [hydroxy-[hydroxy(2-methylbut-3-enoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate has a molecular weight of 396.16 g/mol, XLogP of 1.72, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-hydroxybut-2-enyl] [hydroxy-[hydroxy(2-methylbut-3-enoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 50914615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).