bis[(E)-4-hydroxy-2-methylbut-2-enoxy]phosphoryl bis[(E)-4-hydroxy-2-methylbut-2-enyl] phosphate

C20H36O11P2 — CID 87471449

IUPACbis[(E)-4-hydroxy-2-methylbut-2-enoxy]phosphoryl bis[(E)-4-hydroxy-2-methylbut-2-enyl] phosphate
SMILESC/C(=C\CO)COP(=O)(OC/C(C)=C/CO)OP(=O)(OC/C(C)=C/CO)OC/C(C)=C/CO
InChIInChI=1S/C20H36O11P2/c1-17(5-9-21)13-27-32(25,28-14-18(2)6-10-22)31-33(26,29-15-19(3)7-11-23)30-16-20(4)8-12-24/h5-8,21-24H,9-16H2,1-4H3/b17-5+,18-6+,19-7+,20-8+
InChIKeyARARGIZQILKEOB-MVXDNDCSSA-N
MW514.45 g/mol
LogP3.04
Rot. Bonds18

About bis[(E)-4-hydroxy-2-methylbut-2-enoxy]phosphoryl bis[(E)-4-hydroxy-2-methylbut-2-enyl] phosphate

bis[(E)-4-hydroxy-2-methylbut-2-enoxy]phosphoryl bis[(E)-4-hydroxy-2-methylbut-2-enyl] phosphate (PubChem CID 87471449) has the molecular formula C20H36O11P2 and a molecular weight of 514.45 g/mol. Its IUPAC name is bis[(E)-4-hydroxy-2-methylbut-2-enoxy]phosphoryl bis[(E)-4-hydroxy-2-methylbut-2-enyl] phosphate.

Molecular Properties

Compound Namebis[(E)-4-hydroxy-2-methylbut-2-enoxy]phosphoryl bis[(E)-4-hydroxy-2-methylbut-2-enyl] phosphate
PubChem CID87471449
Molecular FormulaC20H36O11P2
Molecular Weight514.45 g/mol
Exact Mass514.17
IUPAC Namebis[(E)-4-hydroxy-2-methylbut-2-enoxy]phosphoryl bis[(E)-4-hydroxy-2-methylbut-2-enyl] phosphate
SMILESC/C(=C\CO)COP(=O)(OC/C(C)=C/CO)OP(=O)(OC/C(C)=C/CO)OC/C(C)=C/CO
InChIInChI=1S/C20H36O11P2/c1-17(5-9-21)13-27-32(25,28-14-18(2)6-10-22)31-33(26,29-15-19(3)7-11-23)30-16-20(4)8-12-24/h5-8,21-24H,9-16H2,1-4H3/b17-5+,18-6+,19-7+,20-8+
InChIKeyARARGIZQILKEOB-MVXDNDCSSA-N
XLogP3.04
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

sodium [(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate
CID 46203910
sodium [(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate
CID 46203911
bis(hydroxymethoxy)phosphoryl bis(hydroxymethyl) phosphate
CID 91170796
bis(3-methylbut-2-enoxy)phosphoryl bis(3-methylbut-2-enyl) phosphate;hydrate
CID 166721713
[(E)-4-amino-2-methylbut-2-enyl] phosphono hydrogen phosphate
CID 175247642
bis[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenoxy]phosphoryl bis[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl] phosphate
CID 118025714
(2E,6E,10E,14E)-16-methoxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol
CID 101334323
(Z)-5-[ethyl-[ethyl(methyl)phosphoryl]oxyphosphoryl]-3-methylpent-2-en-1-ol
CID 91482662
(E)-5-hydroxy-3-methylpent-3-enal
CID 88818950
4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-en-1-ol
CID 71340946
[[(2E)-3,7-dimethylocta-2,6-dienoxy]-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] 3,7,11-trimethyldodeca-2,6,10-trienyl phosphate
CID 174057821
acetic acid;4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-en-1-ol
CID 71342470

Frequently Asked Questions

What is the IUPAC name of bis[(E)-4-hydroxy-2-methylbut-2-enoxy]phosphoryl bis[(E)-4-hydroxy-2-methylbut-2-enyl] phosphate?
The IUPAC name of bis[(E)-4-hydroxy-2-methylbut-2-enoxy]phosphoryl bis[(E)-4-hydroxy-2-methylbut-2-enyl] phosphate (CID 87471449) is bis[(E)-4-hydroxy-2-methylbut-2-enoxy]phosphoryl bis[(E)-4-hydroxy-2-methylbut-2-enyl] phosphate.
What is the SMILES notation for bis[(E)-4-hydroxy-2-methylbut-2-enoxy]phosphoryl bis[(E)-4-hydroxy-2-methylbut-2-enyl] phosphate?
The canonical SMILES for bis[(E)-4-hydroxy-2-methylbut-2-enoxy]phosphoryl bis[(E)-4-hydroxy-2-methylbut-2-enyl] phosphate is C/C(=C\CO)COP(=O)(OC/C(C)=C/CO)OP(=O)(OC/C(C)=C/CO)OC/C(C)=C/CO.
What is the InChIKey of bis[(E)-4-hydroxy-2-methylbut-2-enoxy]phosphoryl bis[(E)-4-hydroxy-2-methylbut-2-enyl] phosphate?
The InChIKey is ARARGIZQILKEOB-MVXDNDCSSA-N. The full InChI is InChI=1S/C20H36O11P2/c1-17(5-9-21)13-27-32(25,28-14-18(2)6-10-22)31-33(26,29-15-19(3)7-11-23)30-16-20(4)8-12-24/h5-8,21-24H,9-16H2,1-4H3/b17-5+,18-6+,19-7+,20-8+.
What are the key properties of bis[(E)-4-hydroxy-2-methylbut-2-enoxy]phosphoryl bis[(E)-4-hydroxy-2-methylbut-2-enyl] phosphate?
bis[(E)-4-hydroxy-2-methylbut-2-enoxy]phosphoryl bis[(E)-4-hydroxy-2-methylbut-2-enyl] phosphate has a molecular weight of 514.45 g/mol, XLogP of 3.04, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-4-hydroxy-2-methylbut-2-enoxy]phosphoryl bis[(E)-4-hydroxy-2-methylbut-2-enyl] phosphate is sourced from PubChem (CID 87471449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).