[ethoxymethoxy(hydroxy)phosphoryl] [ethyl(methyl)phosphoryl] hydrogen phosphate

C6H17O9P3 — CID 59583557

IUPAC[ethoxymethoxy(hydroxy)phosphoryl] [ethyl(methyl)phosphoryl] hydrogen phosphate
SMILESCCOCOP(=O)(O)OP(=O)(O)OP(C)(=O)CC
InChIInChI=1S/C6H17O9P3/c1-4-12-6-13-17(8,9)15-18(10,11)14-16(3,7)5-2/h4-6H2,1-3H3,(H,8,9)(H,10,11)
InChIKeyQJAPTLBMVKAZRQ-UHFFFAOYSA-N
MW326.12 g/mol
LogP2.16
Rot. Bonds9

About [ethoxymethoxy(hydroxy)phosphoryl] [ethyl(methyl)phosphoryl] hydrogen phosphate

[ethoxymethoxy(hydroxy)phosphoryl] [ethyl(methyl)phosphoryl] hydrogen phosphate (PubChem CID 59583557) has the molecular formula C6H17O9P3 and a molecular weight of 326.12 g/mol. Its IUPAC name is [ethoxymethoxy(hydroxy)phosphoryl] [ethyl(methyl)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[ethoxymethoxy(hydroxy)phosphoryl] [ethyl(methyl)phosphoryl] hydrogen phosphate
PubChem CID59583557
Molecular FormulaC6H17O9P3
Molecular Weight326.12 g/mol
Exact Mass326.01
IUPAC Name[ethoxymethoxy(hydroxy)phosphoryl] [ethyl(methyl)phosphoryl] hydrogen phosphate
SMILESCCOCOP(=O)(O)OP(=O)(O)OP(C)(=O)CC
InChIInChI=1S/C6H17O9P3/c1-4-12-6-13-17(8,9)15-18(10,11)14-16(3,7)5-2/h4-6H2,1-3H3,(H,8,9)(H,10,11)
InChIKeyQJAPTLBMVKAZRQ-UHFFFAOYSA-N
XLogP2.16
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

azane;[ethoxy(hydroxy)phosphoryl] ethyl hydrogen phosphate
CID 173014442
alumane;ethoxymethyl octadecyl hydrogen phosphate
CID 173415444
ethoxyethane;methyl(methylsulfonyl)phosphinic acid
CID 87983558
diethyl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate
CID 139957080
2-[[ethoxymethoxy(hydroxy)phosphoryl]methyl]-3-oxobutanedioic acid
CID 175949518
[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139957070
copper;diethyl hydrogen phosphate
CID 174593393
diethyl hydrogen phosphate;phosphoric acid
CID 87753541
diethyl hydrogen phosphate;sulfane
CID 88774651
diethyl hydrogen phosphate;scandium
CID 54607585
CID 54611578
CID 54611578
[(2-amino-2-methylpropoxy)-hydroxyphosphoryl] (2-amino-2-methylpropyl) hydrogen phosphate
CID 102093654

Frequently Asked Questions

What is the IUPAC name of [ethoxymethoxy(hydroxy)phosphoryl] [ethyl(methyl)phosphoryl] hydrogen phosphate?
The IUPAC name of [ethoxymethoxy(hydroxy)phosphoryl] [ethyl(methyl)phosphoryl] hydrogen phosphate (CID 59583557) is [ethoxymethoxy(hydroxy)phosphoryl] [ethyl(methyl)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [ethoxymethoxy(hydroxy)phosphoryl] [ethyl(methyl)phosphoryl] hydrogen phosphate?
The canonical SMILES for [ethoxymethoxy(hydroxy)phosphoryl] [ethyl(methyl)phosphoryl] hydrogen phosphate is CCOCOP(=O)(O)OP(=O)(O)OP(C)(=O)CC.
What is the InChIKey of [ethoxymethoxy(hydroxy)phosphoryl] [ethyl(methyl)phosphoryl] hydrogen phosphate?
The InChIKey is QJAPTLBMVKAZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H17O9P3/c1-4-12-6-13-17(8,9)15-18(10,11)14-16(3,7)5-2/h4-6H2,1-3H3,(H,8,9)(H,10,11).
What are the key properties of [ethoxymethoxy(hydroxy)phosphoryl] [ethyl(methyl)phosphoryl] hydrogen phosphate?
[ethoxymethoxy(hydroxy)phosphoryl] [ethyl(methyl)phosphoryl] hydrogen phosphate has a molecular weight of 326.12 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [ethoxymethoxy(hydroxy)phosphoryl] [ethyl(methyl)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 59583557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).