[2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate

C8H21O10P3 — CID 57171045

IUPAC[2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
SMILESCCCCC(CC)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C8H21O10P3/c1-3-5-6-8(4-2)7-16-20(12,13)18-21(14,15)17-19(9,10)11/h8H,3-7H2,1-2H3,(H,12,13)(H,14,15)(H2,9,10,11)
InChIKeyLFRHQURVRBXVQI-UHFFFAOYSA-N
MW370.17 g/mol
LogP2.55
Rot. Bonds11

About [2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate

[2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate (PubChem CID 57171045) has the molecular formula C8H21O10P3 and a molecular weight of 370.17 g/mol. Its IUPAC name is [2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
PubChem CID57171045
Molecular FormulaC8H21O10P3
Molecular Weight370.17 g/mol
Exact Mass370.03
IUPAC Name[2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
SMILESCCCCC(CC)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C8H21O10P3/c1-3-5-6-8(4-2)7-16-20(12,13)18-21(14,15)17-19(9,10)11/h8H,3-7H2,1-2H3,(H,12,13)(H,14,15)(H2,9,10,11)
InChIKeyLFRHQURVRBXVQI-UHFFFAOYSA-N
XLogP2.55
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 87184341
CID 87184341
CID 131883274
CID 131883274
azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
aziridine;bis(2-ethylhexyl) hydrogen phosphate
CID 161127551
bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid
CID 174379477
butyl(2-ethylhexoxy)phosphinic acid
CID 57079247
potassium 2-ethylhexyl hydrogen phosphate
CID 23690393
dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate
CID 100928697
3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
CID 566100
[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139957070

Frequently Asked Questions

What is the IUPAC name of [2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate (CID 57171045) is [2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate is CCCCC(CC)COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate?
The InChIKey is LFRHQURVRBXVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21O10P3/c1-3-5-6-8(4-2)7-16-20(12,13)18-21(14,15)17-19(9,10)11/h8H,3-7H2,1-2H3,(H,12,13)(H,14,15)(H2,9,10,11).
What are the key properties of [2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate?
[2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate has a molecular weight of 370.17 g/mol, XLogP of 2.55, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 57171045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).