iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid

C36H71FeO3P — CID 87602188

IUPACiron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(O)CCCCCCCC/C=C\CCCCCCCC.[Fe]
InChIInChI=1S/C36H71O3P.Fe/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-40(37,38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20H,3-16,21-36H2,1-2H3,(H,37,38);/b19-17-,20-18-;
InChIKeyDVLKHTGEJLOXFR-AWLASTDMSA-N
MW638.78 g/mol
LogP13.26
Rot. Bonds33

About iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid

iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid (PubChem CID 87602188) has the molecular formula C36H71FeO3P and a molecular weight of 638.78 g/mol. Its IUPAC name is iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid.

Molecular Properties

Compound Nameiron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid
PubChem CID87602188
Molecular FormulaC36H71FeO3P
Molecular Weight638.78 g/mol
Exact Mass638.45
IUPAC Nameiron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(O)CCCCCCCC/C=C\CCCCCCCC.[Fe]
InChIInChI=1S/C36H71O3P.Fe/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-40(37,38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20H,3-16,21-36H2,1-2H3,(H,37,38);/b19-17-,20-18-;
InChIKeyDVLKHTGEJLOXFR-AWLASTDMSA-N
XLogP13.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.78
LogP ≤ 513.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-octadec-9-enoxy]-propylphosphinic acid
CID 139947162
heptoxy(octadecyl)phosphinic acid
CID 139947141
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
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
methyl octadec-9-enyl hydrogen phosphate
CID 90872406
bis[[hydroxy-[(Z)-octadec-9-enyl]phosphoryl]oxy]-oxophosphanium
CID 175297614
(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate
CID 157438661
[(Z)-octadec-9-enyl]-phenylmethoxyphosphinic acid
CID 139947168

Frequently Asked Questions

What is the IUPAC name of iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid?
The IUPAC name of iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid (CID 87602188) is iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid.
What is the SMILES notation for iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid?
The canonical SMILES for iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid is CCCCCCCC/C=C\CCCCCCCCOP(=O)(O)CCCCCCCC/C=C\CCCCCCCC.[Fe].
What is the InChIKey of iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid?
The InChIKey is DVLKHTGEJLOXFR-AWLASTDMSA-N. The full InChI is InChI=1S/C36H71O3P.Fe/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-40(37,38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20H,3-16,21-36H2,1-2H3,(H,37,38);/b19-17-,20-18-;.
What are the key properties of iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid?
iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid has a molecular weight of 638.78 g/mol, XLogP of 13.26, 33 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid is sourced from PubChem (CID 87602188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).