fluoro(2-methylicosa-5,8,11,14-tetraenoyloxy)phosphinic acid

C21H34FO4P — CID 91598542

IUPACfluoro(2-methylicosa-5,8,11,14-tetraenoyloxy)phosphinic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCC(C)C(=O)OP(=O)(O)F
InChIInChI=1S/C21H34FO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21(23)26-27(22,24)25/h7-8,10-11,13-14,16-17,20H,3-6,9,12,15,18-19H2,1-2H3,(H,24,25)
InChIKeyILVFVPMFNMHBFI-UHFFFAOYSA-N
MW400.47 g/mol
LogP6.99
Rot. Bonds15

About fluoro(2-methylicosa-5,8,11,14-tetraenoyloxy)phosphinic acid

fluoro(2-methylicosa-5,8,11,14-tetraenoyloxy)phosphinic acid (PubChem CID 91598542) has the molecular formula C21H34FO4P and a molecular weight of 400.47 g/mol. Its IUPAC name is fluoro(2-methylicosa-5,8,11,14-tetraenoyloxy)phosphinic acid.

Molecular Properties

Compound Namefluoro(2-methylicosa-5,8,11,14-tetraenoyloxy)phosphinic acid
PubChem CID91598542
Molecular FormulaC21H34FO4P
Molecular Weight400.47 g/mol
Exact Mass400.22
IUPAC Namefluoro(2-methylicosa-5,8,11,14-tetraenoyloxy)phosphinic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCC(C)C(=O)OP(=O)(O)F
InChIInChI=1S/C21H34FO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21(23)26-27(22,24)25/h7-8,10-11,13-14,16-17,20H,3-6,9,12,15,18-19H2,1-2H3,(H,24,25)
InChIKeyILVFVPMFNMHBFI-UHFFFAOYSA-N
XLogP6.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-aminoethanol;(5Z,8Z,11Z,14Z)-2-methylicosa-5,8,11,14-tetraenoic acid
CID 174595895
2-methylicosa-11,14-dienamide
CID 175746328
2-methyldocosa-7,10,13,16-tetraenoic acid
CID 173392719
fluoro-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyphosphinic acid
CID 145315285
[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl] 2-methylpropanoate
CID 58579153
2-aminoicosa-5,8,11,14-tetraenoic acid
CID 91406143
ethyl 2-methylicosa-11,14,17-trienoate
CID 72538095
ethyl 2-methyloctadeca-9,12,15-trienoate
CID 72538146
(E)-2-methyloctadec-9-enamide
CID 19371032
(5Z,9Z,12Z)-2-methyloctadeca-5,9,12-triene
CID 173133183
2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 58356949
(9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one
CID 155312053

Frequently Asked Questions

What is the IUPAC name of fluoro(2-methylicosa-5,8,11,14-tetraenoyloxy)phosphinic acid?
The IUPAC name of fluoro(2-methylicosa-5,8,11,14-tetraenoyloxy)phosphinic acid (CID 91598542) is fluoro(2-methylicosa-5,8,11,14-tetraenoyloxy)phosphinic acid.
What is the SMILES notation for fluoro(2-methylicosa-5,8,11,14-tetraenoyloxy)phosphinic acid?
The canonical SMILES for fluoro(2-methylicosa-5,8,11,14-tetraenoyloxy)phosphinic acid is CCCCCC=CCC=CCC=CCC=CCCC(C)C(=O)OP(=O)(O)F.
What is the InChIKey of fluoro(2-methylicosa-5,8,11,14-tetraenoyloxy)phosphinic acid?
The InChIKey is ILVFVPMFNMHBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21(23)26-27(22,24)25/h7-8,10-11,13-14,16-17,20H,3-6,9,12,15,18-19H2,1-2H3,(H,24,25).
What are the key properties of fluoro(2-methylicosa-5,8,11,14-tetraenoyloxy)phosphinic acid?
fluoro(2-methylicosa-5,8,11,14-tetraenoyloxy)phosphinic acid has a molecular weight of 400.47 g/mol, XLogP of 6.99, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro(2-methylicosa-5,8,11,14-tetraenoyloxy)phosphinic acid is sourced from PubChem (CID 91598542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).