[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 3-benzoylbenzoate

C19H20O10P2 — CID 10344637

IUPAC[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 3-benzoylbenzoate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)COC(=O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C19H20O10P2/c1-14(10-11-28-31(25,26)29-30(22,23)24)13-27-19(21)17-9-5-8-16(12-17)18(20)15-6-3-2-4-7-15/h2-10,12H,11,13H2,1H3,(H,25,26)(H2,22,23,24)/b14-10+
InChIKeyTVKJCTARWUXOGZ-GXDHUFHOSA-N
MW470.31 g/mol
LogP3.25
Rot. Bonds10

About [(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 3-benzoylbenzoate

[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 3-benzoylbenzoate (PubChem CID 10344637) has the molecular formula C19H20O10P2 and a molecular weight of 470.31 g/mol. Its IUPAC name is [(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 3-benzoylbenzoate.

Molecular Properties

Compound Name[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 3-benzoylbenzoate
PubChem CID10344637
Molecular FormulaC19H20O10P2
Molecular Weight470.31 g/mol
Exact Mass470.05
IUPAC Name[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 3-benzoylbenzoate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)COC(=O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C19H20O10P2/c1-14(10-11-28-31(25,26)29-30(22,23)24)13-27-19(21)17-9-5-8-16(12-17)18(20)15-6-3-2-4-7-15/h2-10,12H,11,13H2,1H3,(H,25,26)(H2,22,23,24)/b14-10+
InChIKeyTVKJCTARWUXOGZ-GXDHUFHOSA-N
XLogP3.25
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-acetylbenzoate
CID 15094405
[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 4-benzoylbenzoate
CID 10004910
(E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethoxycarbonyl)phenyl]prop-2-enoic acid
CID 135304956
(2E,6E)-8-[(3-Benzoylbenzyl)oxy]-3,7-dimethylocta-2,6-dienyl trihydrogen diphosphate
CID 447473
(E)-4-(3-benzoylbenzyloxy)-3-methylbut-2-enyl diphosphate
CID 10582657
[(E)-4-[(4-benzoylphenyl)methoxy]-3-methylbut-2-enyl] phosphono hydrogen phosphate
CID 10837502
3-Methylbenzyl 3''''-Methylbenzoate
CID 11390814
Ethyl 3-(5,5-dimethyl-3-oxocyclohexen-1-yl)benzoate
CID 44143998
Ethyl 3-(4-acetylphenyl)benzoate
CID 29920716
Butyl octyl isophthalate
CID 525136
Ethyl 3-acetylbenzoate
CID 11298463
Methyl 3-benzoylbenzoate
CID 349621

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 3-benzoylbenzoate?
The IUPAC name of [(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 3-benzoylbenzoate (CID 10344637) is [(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 3-benzoylbenzoate.
What is the SMILES notation for [(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 3-benzoylbenzoate?
The canonical SMILES for [(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 3-benzoylbenzoate is C/C(=C\COP(=O)(O)OP(=O)(O)O)COC(=O)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of [(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 3-benzoylbenzoate?
The InChIKey is TVKJCTARWUXOGZ-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H20O10P2/c1-14(10-11-28-31(25,26)29-30(22,23)24)13-27-19(21)17-9-5-8-16(12-17)18(20)15-6-3-2-4-7-15/h2-10,12H,11,13H2,1H3,(H,25,26)(H2,22,23,24)/b14-10+.
What are the key properties of [(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 3-benzoylbenzoate?
[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 3-benzoylbenzoate has a molecular weight of 470.31 g/mol, XLogP of 3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enyl] 3-benzoylbenzoate is sourced from PubChem (CID 10344637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).