ethoxy(hexyl)phosphinic acid;methanol;phosphoric acid

C9H29O12P3 — CID 174685262

IUPACethoxy(hexyl)phosphinic acid;methanol;phosphoric acid
SMILESCCCCCCP(=O)(O)OCC.CO.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C8H19O3P.CH4O.2H3O4P/c1-3-5-6-7-8-12(9,10)11-4-2;1-2;2*1-5(2,3)4/h3-8H2,1-2H3,(H,9,10);2H,1H3;2*(H3,1,2,3,4)
InChIKeyDOCWXSOGOSUMNW-UHFFFAOYSA-N
MW422.24 g/mol
LogP0.54
Rot. Bonds7

About ethoxy(hexyl)phosphinic acid;methanol;phosphoric acid

ethoxy(hexyl)phosphinic acid;methanol;phosphoric acid (PubChem CID 174685262) has the molecular formula C9H29O12P3 and a molecular weight of 422.24 g/mol. Its IUPAC name is ethoxy(hexyl)phosphinic acid;methanol;phosphoric acid.

Molecular Properties

Compound Nameethoxy(hexyl)phosphinic acid;methanol;phosphoric acid
PubChem CID174685262
Molecular FormulaC9H29O12P3
Molecular Weight422.24 g/mol
Exact Mass422.09
IUPAC Nameethoxy(hexyl)phosphinic acid;methanol;phosphoric acid
SMILESCCCCCCP(=O)(O)OCC.CO.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C8H19O3P.CH4O.2H3O4P/c1-3-5-6-7-8-12(9,10)11-4-2;1-2;2*1-5(2,3)4/h3-8H2,1-2H3,(H,9,10);2H,1H3;2*(H3,1,2,3,4)
InChIKeyDOCWXSOGOSUMNW-UHFFFAOYSA-N
XLogP0.54
TPSA222.28 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.24
LogP ≤ 50.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butane;ethoxy(hexyl)phosphinic acid
CID 174841560
dichloromethane;ethoxy(hexyl)phosphinic acid
CID 174578772
6-(butylamino)hexyl-ethoxyphosphinic acid
CID 155661164
ethoxy-[3-(octylamino)propyl]phosphinic acid
CID 155661215
decoxy(decyl)phosphinic acid;iron
CID 87601920
dodecyl(nonoxy)phosphinic acid
CID 139947157
heptoxy(octadecyl)phosphinic acid
CID 139947141
hexyl(pentoxy)phosphinic acid
CID 139947056
ethoxy-[5-(tetradecanoylamino)pentyl]phosphinic acid
CID 85470252
10-[ethoxy(hydroxy)phosphoryl]decanoic acid
CID 22016460
butyl(decoxy)phosphinic acid
CID 139947140
butyl(hexoxy)phosphinic acid
CID 15271220

Frequently Asked Questions

What is the IUPAC name of ethoxy(hexyl)phosphinic acid;methanol;phosphoric acid?
The IUPAC name of ethoxy(hexyl)phosphinic acid;methanol;phosphoric acid (CID 174685262) is ethoxy(hexyl)phosphinic acid;methanol;phosphoric acid.
What is the SMILES notation for ethoxy(hexyl)phosphinic acid;methanol;phosphoric acid?
The canonical SMILES for ethoxy(hexyl)phosphinic acid;methanol;phosphoric acid is CCCCCCP(=O)(O)OCC.CO.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of ethoxy(hexyl)phosphinic acid;methanol;phosphoric acid?
The InChIKey is DOCWXSOGOSUMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O3P.CH4O.2H3O4P/c1-3-5-6-7-8-12(9,10)11-4-2;1-2;2*1-5(2,3)4/h3-8H2,1-2H3,(H,9,10);2H,1H3;2*(H3,1,2,3,4).
What are the key properties of ethoxy(hexyl)phosphinic acid;methanol;phosphoric acid?
ethoxy(hexyl)phosphinic acid;methanol;phosphoric acid has a molecular weight of 422.24 g/mol, XLogP of 0.54, 7 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy(hexyl)phosphinic acid;methanol;phosphoric acid is sourced from PubChem (CID 174685262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).