2-ethylhexyl-[(Z)-octadec-9-enoxy]phosphinic acid

C26H53O3P — CID 87547695

IUPAC2-ethylhexyl-[(Z)-octadec-9-enoxy]phosphinic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=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)/b15-14-
InChIKeyJIMJHGYZBXAQOM-PFONDFGASA-N
MW444.68 g/mol
LogP9.44
Rot. Bonds23

About 2-ethylhexyl-[(Z)-octadec-9-enoxy]phosphinic acid

2-ethylhexyl-[(Z)-octadec-9-enoxy]phosphinic acid (PubChem CID 87547695) has the molecular formula C26H53O3P and a molecular weight of 444.68 g/mol. Its IUPAC name is 2-ethylhexyl-[(Z)-octadec-9-enoxy]phosphinic acid.

Molecular Properties

Compound Name2-ethylhexyl-[(Z)-octadec-9-enoxy]phosphinic acid
PubChem CID87547695
Molecular FormulaC26H53O3P
Molecular Weight444.68 g/mol
Exact Mass444.37
IUPAC Name2-ethylhexyl-[(Z)-octadec-9-enoxy]phosphinic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=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)/b15-14-
InChIKeyJIMJHGYZBXAQOM-PFONDFGASA-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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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl-[(Z)-octadec-9-enoxy]phosphinic acid?
The IUPAC name of 2-ethylhexyl-[(Z)-octadec-9-enoxy]phosphinic acid (CID 87547695) is 2-ethylhexyl-[(Z)-octadec-9-enoxy]phosphinic acid.
What is the SMILES notation for 2-ethylhexyl-[(Z)-octadec-9-enoxy]phosphinic acid?
The canonical SMILES for 2-ethylhexyl-[(Z)-octadec-9-enoxy]phosphinic acid is CCCCCCCC/C=C\CCCCCCCCOP(=O)(O)CC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl-[(Z)-octadec-9-enoxy]phosphinic acid?
The InChIKey is JIMJHGYZBXAQOM-PFONDFGASA-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)/b15-14-.
What are the key properties of 2-ethylhexyl-[(Z)-octadec-9-enoxy]phosphinic acid?
2-ethylhexyl-[(Z)-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-[(Z)-octadec-9-enoxy]phosphinic acid is sourced from PubChem (CID 87547695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).