2-ethylhexoxy-[(heptylamino)methyl]phosphinic acid

C16H36NO3P — CID 172850560

IUPAC2-ethylhexoxy-[(heptylamino)methyl]phosphinic acid
SMILESCCCCCCCNCP(=O)(O)OCC(CC)CCCC
InChIInChI=1S/C16H36NO3P/c1-4-7-9-10-11-13-17-15-21(18,19)20-14-16(6-3)12-8-5-2/h16-17H,4-15H2,1-3H3,(H,18,19)
InChIKeyXZWUOWDXSKMNKF-UHFFFAOYSA-N
MW321.44 g/mol
LogP4.92
Rot. Bonds15

About 2-ethylhexoxy-[(heptylamino)methyl]phosphinic acid

2-ethylhexoxy-[(heptylamino)methyl]phosphinic acid (PubChem CID 172850560) has the molecular formula C16H36NO3P and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-ethylhexoxy-[(heptylamino)methyl]phosphinic acid.

Molecular Properties

Compound Name2-ethylhexoxy-[(heptylamino)methyl]phosphinic acid
PubChem CID172850560
Molecular FormulaC16H36NO3P
Molecular Weight321.44 g/mol
Exact Mass321.24
IUPAC Name2-ethylhexoxy-[(heptylamino)methyl]phosphinic acid
SMILESCCCCCCCNCP(=O)(O)OCC(CC)CCCC
InChIInChI=1S/C16H36NO3P/c1-4-7-9-10-11-13-17-15-21(18,19)20-14-16(6-3)12-8-5-2/h16-17H,4-15H2,1-3H3,(H,18,19)
InChIKeyXZWUOWDXSKMNKF-UHFFFAOYSA-N
XLogP4.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-ethylhexoxy(hexyl)phosphinic acid
CID 141274612
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
butyl(2-ethylhexoxy)phosphinic acid
CID 57079247
CID 87184341
CID 87184341
CID 131883274
CID 131883274
dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate
CID 100928697
azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275
aziridine;bis(2-ethylhexyl) hydrogen phosphate
CID 161127551
potassium 2-ethylhexyl hydrogen phosphate
CID 23690393
3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
CID 566100

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexoxy-[(heptylamino)methyl]phosphinic acid?
The IUPAC name of 2-ethylhexoxy-[(heptylamino)methyl]phosphinic acid (CID 172850560) is 2-ethylhexoxy-[(heptylamino)methyl]phosphinic acid.
What is the SMILES notation for 2-ethylhexoxy-[(heptylamino)methyl]phosphinic acid?
The canonical SMILES for 2-ethylhexoxy-[(heptylamino)methyl]phosphinic acid is CCCCCCCNCP(=O)(O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexoxy-[(heptylamino)methyl]phosphinic acid?
The InChIKey is XZWUOWDXSKMNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36NO3P/c1-4-7-9-10-11-13-17-15-21(18,19)20-14-16(6-3)12-8-5-2/h16-17H,4-15H2,1-3H3,(H,18,19).
What are the key properties of 2-ethylhexoxy-[(heptylamino)methyl]phosphinic acid?
2-ethylhexoxy-[(heptylamino)methyl]phosphinic acid has a molecular weight of 321.44 g/mol, XLogP of 4.92, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexoxy-[(heptylamino)methyl]phosphinic acid is sourced from PubChem (CID 172850560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).