heptoxy(octadecyl)phosphinic acid

C25H53O3P — CID 139947141

IUPACheptoxy(octadecyl)phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCP(=O)(O)OCCCCCCC
InChIInChI=1S/C25H53O3P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-29(26,27)28-24-22-20-8-6-4-2/h3-25H2,1-2H3,(H,26,27)
InChIKeyBTVMNURUAFMPGJ-UHFFFAOYSA-N
MW432.67 g/mol
LogP9.42
Rot. Bonds24

About heptoxy(octadecyl)phosphinic acid

heptoxy(octadecyl)phosphinic acid (PubChem CID 139947141) has the molecular formula C25H53O3P and a molecular weight of 432.67 g/mol. Its IUPAC name is heptoxy(octadecyl)phosphinic acid.

Molecular Properties

Compound Nameheptoxy(octadecyl)phosphinic acid
PubChem CID139947141
Molecular FormulaC25H53O3P
Molecular Weight432.67 g/mol
Exact Mass432.37
IUPAC Nameheptoxy(octadecyl)phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCP(=O)(O)OCCCCCCC
InChIInChI=1S/C25H53O3P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-29(26,27)28-24-22-20-8-6-4-2/h3-25H2,1-2H3,(H,26,27)
InChIKeyBTVMNURUAFMPGJ-UHFFFAOYSA-N
XLogP9.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.67
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

decoxy(decyl)phosphinic acid;iron
CID 87601920
dodecyl(nonoxy)phosphinic acid
CID 139947157
hexyl(pentoxy)phosphinic acid
CID 139947056
butyl(decoxy)phosphinic acid
CID 139947140
butyl(hexoxy)phosphinic acid
CID 15271220
iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid
CID 87602188
2-[hydroxy(pentadecyl)phosphoryl]oxyethyl-trimethylazanium
CID 135313648
2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium
CID 174480376
butane;ethoxy(hexyl)phosphinic acid
CID 174841560
iron;octadecyl dihydrogen phosphate
CID 175059517
[(Z)-octadec-9-enoxy]-propylphosphinic acid
CID 139947162
3-[dodecoxy(hydroxy)phosphoryl]propylimino-iminoazanium
CID 71710907

Frequently Asked Questions

What is the IUPAC name of heptoxy(octadecyl)phosphinic acid?
The IUPAC name of heptoxy(octadecyl)phosphinic acid (CID 139947141) is heptoxy(octadecyl)phosphinic acid.
What is the SMILES notation for heptoxy(octadecyl)phosphinic acid?
The canonical SMILES for heptoxy(octadecyl)phosphinic acid is CCCCCCCCCCCCCCCCCCP(=O)(O)OCCCCCCC.
What is the InChIKey of heptoxy(octadecyl)phosphinic acid?
The InChIKey is BTVMNURUAFMPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53O3P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-29(26,27)28-24-22-20-8-6-4-2/h3-25H2,1-2H3,(H,26,27).
What are the key properties of heptoxy(octadecyl)phosphinic acid?
heptoxy(octadecyl)phosphinic acid has a molecular weight of 432.67 g/mol, XLogP of 9.42, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptoxy(octadecyl)phosphinic acid is sourced from PubChem (CID 139947141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).