[6-amino-2-[[ethenoxy(oxido)phosphoryl]oxymethyl]hexyl] hydrogen phosphate;(E)-3,3-dimethylbut-1-en-1-ol;bis(ethenyl [(Z)-2-hydroxyethenyl] phosphate);ethenylperoxyethene

C47H79NO31P4-4 — CID 164968277

IUPAC[6-amino-2-[[ethenoxy(oxido)phosphoryl]oxymethyl]hexyl] hydrogen phosphate;(E)-3,3-dimethylbut-1-en-1-ol;bis(ethenyl [(Z)-2-hydroxyethenyl] phosphate);ethenylperoxyethene
SMILESC=COOC=C.C=COOC=C.C=COOC=C.C=COOC=C.C=COOC=C.C=COOC=C.C=COP(=O)([O-])O/C=C\O.C=COP(=O)([O-])O/C=C\O.C=COP(=O)([O-])OCC(CCCCN)COP(=O)([O-])O.CC(C)(C)/C=C/O
InChIInChI=1S/C9H21NO8P2.C6H12O.2C4H7O5P.6C4H6O2/c1-2-16-20(14,15)18-8-9(5-3-4-6-10)7-17-19(11,12)13;1-6(2,3)4-5-7;2*1-2-8-10(6,7)9-4-3-5;6*1-3-5-6-4-2/h2,9H,1,3-8,10H2,(H,14,15)(H2,11,12,13);4-5,7H,1-3H3;2*2-5H,1H2,(H,6,7);6*3-4H,1-2H2/p-4/b;5-4+;2*4-3-;;;;;;
InChIKeyCTRBRRHVPAZGKQ-DSOLSVIZSA-J
MW1278.02 g/mol
LogP10.61
Rot. Bonds38

About [6-amino-2-[[ethenoxy(oxido)phosphoryl]oxymethyl]hexyl] hydrogen phosphate;(E)-3,3-dimethylbut-1-en-1-ol;bis(ethenyl [(Z)-2-hydroxyethenyl] phosphate);ethenylperoxyethene

[6-amino-2-[[ethenoxy(oxido)phosphoryl]oxymethyl]hexyl] hydrogen phosphate;(E)-3,3-dimethylbut-1-en-1-ol;bis(ethenyl [(Z)-2-hydroxyethenyl] phosphate);ethenylperoxyethene (PubChem CID 164968277) has the molecular formula C47H79NO31P4-4 and a molecular weight of 1278.02 g/mol. Its IUPAC name is [6-amino-2-[[ethenoxy(oxido)phosphoryl]oxymethyl]hexyl] hydrogen phosphate;(E)-3,3-dimethylbut-1-en-1-ol;bis(ethenyl [(Z)-2-hydroxyethenyl] phosphate);ethenylperoxyethene.

Molecular Properties

Compound Name[6-amino-2-[[ethenoxy(oxido)phosphoryl]oxymethyl]hexyl] hydrogen phosphate;(E)-3,3-dimethylbut-1-en-1-ol;bis(ethenyl [(Z)-2-hydroxyethenyl] phosphate);ethenylperoxyethene
PubChem CID164968277
Molecular FormulaC47H79NO31P4-4
Molecular Weight1278.02 g/mol
Exact Mass1277.36
IUPAC Name[6-amino-2-[[ethenoxy(oxido)phosphoryl]oxymethyl]hexyl] hydrogen phosphate;(E)-3,3-dimethylbut-1-en-1-ol;bis(ethenyl [(Z)-2-hydroxyethenyl] phosphate);ethenylperoxyethene
SMILESC=COOC=C.C=COOC=C.C=COOC=C.C=COOC=C.C=COOC=C.C=COOC=C.C=COP(=O)([O-])O/C=C\O.C=COP(=O)([O-])O/C=C\O.C=COP(=O)([O-])OCC(CCCCN)COP(=O)([O-])O.CC(C)(C)/C=C/O
InChIInChI=1S/C9H21NO8P2.C6H12O.2C4H7O5P.6C4H6O2/c1-2-16-20(14,15)18-8-9(5-3-4-6-10)7-17-19(11,12)13;1-6(2,3)4-5-7;2*1-2-8-10(6,7)9-4-3-5;6*1-3-5-6-4-2/h2,9H,1,3-8,10H2,(H,14,15)(H2,11,12,13);4-5,7H,1-3H3;2*2-5H,1H2,(H,6,7);6*3-4H,1-2H2/p-4/b;5-4+;2*4-3-;;;;;;
InChIKeyCTRBRRHVPAZGKQ-DSOLSVIZSA-J
XLogP10.61
TPSA442.83 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds38
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.02
LogP ≤ 510.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [6-amino-2-[[ethenoxy(oxido)phosphoryl]oxymethyl]hexyl] hydrogen phosphate;(E)-3,3-dimethylbut-1-en-1-ol;bis(ethenyl [(Z)-2-hydroxyethenyl] phosphate);ethenylperoxyethene with MolForge

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Related Compounds

[6-amino-2-(methoxymethyl)hexyl] methoxy phosphate
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bis(2-ethylhexyl) hydrogen phosphate;octadec-9-en-1-amine
CID 3034854
potassium;bis(2-ethylhexyl) phosphate;urea
CID 174839333
tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)
CID 18461867
bis(2-ethylhexyl) phosphate;cobalt
CID 174438001
magnesium bis(2-ethylhexyl) phosphate
CID 23071492
[2-[(fluoroamino)methyl]-3-[[2-[[hydroxy(oxido)phosphoryl]oxymethyl]-3-(methylamino)propoxy]-oxidophosphoryl]oxypropyl] hydrogen phosphate;methane
CID 158164362
[2-(fluoromethyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(fluoromethyl)-3-hydroxypropoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropyl] hydrogen phosphate
CID 160649746
[2-(fluoromethyl)-3-[2-[2-[2-[2-[2-[2-[2-[[2-(fluoromethyl)-3-hydroxypropoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropyl] hydrogen phosphate
CID 158524310
5-aminopentyl 2-(2-oxobutyl)icosyl hydrogen phosphate
CID 56980622

Frequently Asked Questions

What is the IUPAC name of [6-amino-2-[[ethenoxy(oxido)phosphoryl]oxymethyl]hexyl] hydrogen phosphate;(E)-3,3-dimethylbut-1-en-1-ol;bis(ethenyl [(Z)-2-hydroxyethenyl] phosphate);ethenylperoxyethene?
The IUPAC name of [6-amino-2-[[ethenoxy(oxido)phosphoryl]oxymethyl]hexyl] hydrogen phosphate;(E)-3,3-dimethylbut-1-en-1-ol;bis(ethenyl [(Z)-2-hydroxyethenyl] phosphate);ethenylperoxyethene (CID 164968277) is [6-amino-2-[[ethenoxy(oxido)phosphoryl]oxymethyl]hexyl] hydrogen phosphate;(E)-3,3-dimethylbut-1-en-1-ol;bis(ethenyl [(Z)-2-hydroxyethenyl] phosphate);ethenylperoxyethene.
What is the SMILES notation for [6-amino-2-[[ethenoxy(oxido)phosphoryl]oxymethyl]hexyl] hydrogen phosphate;(E)-3,3-dimethylbut-1-en-1-ol;bis(ethenyl [(Z)-2-hydroxyethenyl] phosphate);ethenylperoxyethene?
The canonical SMILES for [6-amino-2-[[ethenoxy(oxido)phosphoryl]oxymethyl]hexyl] hydrogen phosphate;(E)-3,3-dimethylbut-1-en-1-ol;bis(ethenyl [(Z)-2-hydroxyethenyl] phosphate);ethenylperoxyethene is C=COOC=C.C=COOC=C.C=COOC=C.C=COOC=C.C=COOC=C.C=COOC=C.C=COP(=O)([O-])O/C=C\O.C=COP(=O)([O-])O/C=C\O.C=COP(=O)([O-])OCC(CCCCN)COP(=O)([O-])O.CC(C)(C)/C=C/O.
What is the InChIKey of [6-amino-2-[[ethenoxy(oxido)phosphoryl]oxymethyl]hexyl] hydrogen phosphate;(E)-3,3-dimethylbut-1-en-1-ol;bis(ethenyl [(Z)-2-hydroxyethenyl] phosphate);ethenylperoxyethene?
The InChIKey is CTRBRRHVPAZGKQ-DSOLSVIZSA-J. The full InChI is InChI=1S/C9H21NO8P2.C6H12O.2C4H7O5P.6C4H6O2/c1-2-16-20(14,15)18-8-9(5-3-4-6-10)7-17-19(11,12)13;1-6(2,3)4-5-7;2*1-2-8-10(6,7)9-4-3-5;6*1-3-5-6-4-2/h2,9H,1,3-8,10H2,(H,14,15)(H2,11,12,13);4-5,7H,1-3H3;2*2-5H,1H2,(H,6,7);6*3-4H,1-2H2/p-4/b;5-4+;2*4-3-;;;;;;.
What are the key properties of [6-amino-2-[[ethenoxy(oxido)phosphoryl]oxymethyl]hexyl] hydrogen phosphate;(E)-3,3-dimethylbut-1-en-1-ol;bis(ethenyl [(Z)-2-hydroxyethenyl] phosphate);ethenylperoxyethene?
[6-amino-2-[[ethenoxy(oxido)phosphoryl]oxymethyl]hexyl] hydrogen phosphate;(E)-3,3-dimethylbut-1-en-1-ol;bis(ethenyl [(Z)-2-hydroxyethenyl] phosphate);ethenylperoxyethene has a molecular weight of 1278.02 g/mol, XLogP of 10.61, 38 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-2-[[ethenoxy(oxido)phosphoryl]oxymethyl]hexyl] hydrogen phosphate;(E)-3,3-dimethylbut-1-en-1-ol;bis(ethenyl [(Z)-2-hydroxyethenyl] phosphate);ethenylperoxyethene is sourced from PubChem (CID 164968277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).