4-[ethoxy(hydroxy)phosphoryl]oxybutoxy-methylphosphinic acid

C7H18O7P2 — CID 58291192

IUPAC4-[ethoxy(hydroxy)phosphoryl]oxybutoxy-methylphosphinic acid
SMILESCCOP(=O)(O)OCCCCOP(C)(=O)O
InChIInChI=1S/C7H18O7P2/c1-3-12-16(10,11)14-7-5-4-6-13-15(2,8)9/h3-7H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyMLSALJDWGBRPRU-UHFFFAOYSA-N
MW276.16 g/mol
LogP1.75
Rot. Bonds9

About 4-[ethoxy(hydroxy)phosphoryl]oxybutoxy-methylphosphinic acid

4-[ethoxy(hydroxy)phosphoryl]oxybutoxy-methylphosphinic acid (PubChem CID 58291192) has the molecular formula C7H18O7P2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 4-[ethoxy(hydroxy)phosphoryl]oxybutoxy-methylphosphinic acid.

Molecular Properties

Compound Name4-[ethoxy(hydroxy)phosphoryl]oxybutoxy-methylphosphinic acid
PubChem CID58291192
Molecular FormulaC7H18O7P2
Molecular Weight276.16 g/mol
Exact Mass276.05
IUPAC Name4-[ethoxy(hydroxy)phosphoryl]oxybutoxy-methylphosphinic acid
SMILESCCOP(=O)(O)OCCCCOP(C)(=O)O
InChIInChI=1S/C7H18O7P2/c1-3-12-16(10,11)14-7-5-4-6-13-15(2,8)9/h3-7H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyMLSALJDWGBRPRU-UHFFFAOYSA-N
XLogP1.75
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 51.75
H-Bond Donors ≤ 52
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

azane;ethyl hexadecyl hydrogen phosphate
CID 174382003
ethyl 16-methylheptadecyl hydrogen phosphate
CID 174994214
CID 54611578
CID 54611578
diethyl hydrogen phosphate;phosphoric acid
CID 87753541
copper;diethyl hydrogen phosphate
CID 174593393
diethyl hydrogen phosphate;sulfane
CID 88774651
diethyl hydrogen phosphate;scandium
CID 54607585
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
dibutyl hydrogen phosphate
CID 158586372
butyl heptyl hydrogen phosphate
CID 86151412

Frequently Asked Questions

What is the IUPAC name of 4-[ethoxy(hydroxy)phosphoryl]oxybutoxy-methylphosphinic acid?
The IUPAC name of 4-[ethoxy(hydroxy)phosphoryl]oxybutoxy-methylphosphinic acid (CID 58291192) is 4-[ethoxy(hydroxy)phosphoryl]oxybutoxy-methylphosphinic acid.
What is the SMILES notation for 4-[ethoxy(hydroxy)phosphoryl]oxybutoxy-methylphosphinic acid?
The canonical SMILES for 4-[ethoxy(hydroxy)phosphoryl]oxybutoxy-methylphosphinic acid is CCOP(=O)(O)OCCCCOP(C)(=O)O.
What is the InChIKey of 4-[ethoxy(hydroxy)phosphoryl]oxybutoxy-methylphosphinic acid?
The InChIKey is MLSALJDWGBRPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18O7P2/c1-3-12-16(10,11)14-7-5-4-6-13-15(2,8)9/h3-7H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 4-[ethoxy(hydroxy)phosphoryl]oxybutoxy-methylphosphinic acid?
4-[ethoxy(hydroxy)phosphoryl]oxybutoxy-methylphosphinic acid has a molecular weight of 276.16 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethoxy(hydroxy)phosphoryl]oxybutoxy-methylphosphinic acid is sourced from PubChem (CID 58291192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).