2-ethylhexyl(octadec-9-enoxy)phosphinic acid

C26H53O3P — CID 91447193

IUPAC2-ethylhexyl(octadec-9-enoxy)phosphinic acid
SMILESCCCCCCCCC=CCCCCCCCCOP(=O)(O)CC(CC)CCCC
InChIInChI=1S/C26H53O3P/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-30(27,28)25-26(6-3)23-8-5-2/h14-15,26H,4-13,16-25H2,1-3H3,(H,27,28)
InChIKeyJIMJHGYZBXAQOM-UHFFFAOYSA-N
MW444.68 g/mol
LogP9.44
Rot. Bonds23

About 2-ethylhexyl(octadec-9-enoxy)phosphinic acid

2-ethylhexyl(octadec-9-enoxy)phosphinic acid (PubChem CID 91447193) has the molecular formula C26H53O3P and a molecular weight of 444.68 g/mol. Its IUPAC name is 2-ethylhexyl(octadec-9-enoxy)phosphinic acid.

Molecular Properties

Compound Name2-ethylhexyl(octadec-9-enoxy)phosphinic acid
PubChem CID91447193
Molecular FormulaC26H53O3P
Molecular Weight444.68 g/mol
Exact Mass444.37
IUPAC Name2-ethylhexyl(octadec-9-enoxy)phosphinic acid
SMILESCCCCCCCCC=CCCCCCCCCOP(=O)(O)CC(CC)CCCC
InChIInChI=1S/C26H53O3P/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-30(27,28)25-26(6-3)23-8-5-2/h14-15,26H,4-13,16-25H2,1-3H3,(H,27,28)
InChIKeyJIMJHGYZBXAQOM-UHFFFAOYSA-N
XLogP9.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.68
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dolichyl-4 phosphate
CID 24892715
Phosphoric Acid Oleyl Ester
CID 6437191
Oleyl ether phosphate (acid)
CID 6436357
9-Octadecen-1-ol, 1-(dihydrogen phosphate)
CID 82177
sodium [3-[(E)-heptadec-8-enyl]cyclopentyl]methyl hydrogen phosphate
CID 44457801
[(3S,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] dihydrogen phosphate
CID 92854264
[(3R,6Z,10Z,14Z,18Z)-3,7,11,15,19,23-hexamethyltetracosa-6,10,14,18,22-pentaenyl] dihydrogen phosphate
CID 145946053
[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate
CID 156595820
Docos-13-enyl dihydrogen phosphate
CID 53882916
3,7,11,15,19-Pentamethylicosa-6,10,14,18-tetraenyl dihydrogen phosphate
CID 57074050
Erucyl-phosphoric acid
CID 87759333
phosphono [(E)-3,7,11,15-tetramethylhexadec-10-enyl] hydrogen phosphate
CID 51351829

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl(octadec-9-enoxy)phosphinic acid?
The IUPAC name of 2-ethylhexyl(octadec-9-enoxy)phosphinic acid (CID 91447193) is 2-ethylhexyl(octadec-9-enoxy)phosphinic acid.
What is the SMILES notation for 2-ethylhexyl(octadec-9-enoxy)phosphinic acid?
The canonical SMILES for 2-ethylhexyl(octadec-9-enoxy)phosphinic acid is CCCCCCCCC=CCCCCCCCCOP(=O)(O)CC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl(octadec-9-enoxy)phosphinic acid?
The InChIKey is JIMJHGYZBXAQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53O3P/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-30(27,28)25-26(6-3)23-8-5-2/h14-15,26H,4-13,16-25H2,1-3H3,(H,27,28).
What are the key properties of 2-ethylhexyl(octadec-9-enoxy)phosphinic acid?
2-ethylhexyl(octadec-9-enoxy)phosphinic acid has a molecular weight of 444.68 g/mol, XLogP of 9.44, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl(octadec-9-enoxy)phosphinic acid is sourced from PubChem (CID 91447193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).