methyl (6Z,8E,10E)-5,5-difluoro-12-hydroxyicosa-6,8,10-trienoate

C21H34F2O3 — CID 23237819

IUPACmethyl (6Z,8E,10E)-5,5-difluoro-12-hydroxyicosa-6,8,10-trienoate
SMILESCCCCCCCCC(O)/C=C/C=C/C=C\C(F)(F)CCCC(=O)OC
InChIInChI=1S/C21H34F2O3/c1-3-4-5-6-7-10-14-19(24)15-11-8-9-12-17-21(22,23)18-13-16-20(25)26-2/h8-9,11-12,15,17,19,24H,3-7,10,13-14,16,18H2,1-2H3/b9-8+,15-11+,17-12-
InChIKeyARCBYCHSIIKSDH-HRBORFFFSA-N
MW372.50 g/mol
LogP5.75
Rot. Bonds15

About methyl (6Z,8E,10E)-5,5-difluoro-12-hydroxyicosa-6,8,10-trienoate

methyl (6Z,8E,10E)-5,5-difluoro-12-hydroxyicosa-6,8,10-trienoate (PubChem CID 23237819) has the molecular formula C21H34F2O3 and a molecular weight of 372.50 g/mol. Its IUPAC name is methyl (6Z,8E,10E)-5,5-difluoro-12-hydroxyicosa-6,8,10-trienoate.

Molecular Properties

Compound Namemethyl (6Z,8E,10E)-5,5-difluoro-12-hydroxyicosa-6,8,10-trienoate
PubChem CID23237819
Molecular FormulaC21H34F2O3
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Namemethyl (6Z,8E,10E)-5,5-difluoro-12-hydroxyicosa-6,8,10-trienoate
SMILESCCCCCCCCC(O)/C=C/C=C/C=C\C(F)(F)CCCC(=O)OC
InChIInChI=1S/C21H34F2O3/c1-3-4-5-6-7-10-14-19(24)15-11-8-9-12-17-21(22,23)18-13-16-20(25)26-2/h8-9,11-12,15,17,19,24H,3-7,10,13-14,16,18H2,1-2H3/b9-8+,15-11+,17-12-
InChIKeyARCBYCHSIIKSDH-HRBORFFFSA-N
XLogP5.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
methyl (5R,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
CID 95065529
methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate
CID 14394172
methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate
CID 101242423
methyl (9E,11E,13R)-13-hydroxyoctadeca-9,11-dienoate
CID 35027784
methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 13213512
methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
CID 14191893
methyl (E)-9,10,13-trihydroxyoctadec-11-enoate
CID 10315496
methyl 9-hydroxyhexadec-7-enoate
CID 73069311
methyl (6Z,8E)-5-hydroxy-10-oxodeca-6,8-dienoate
CID 88682053
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl (6E,8Z,10E,12E,15R)-5,15-dihydroxy-5-methylicosa-6,8,10,12-tetraenoate
CID 134358331

Frequently Asked Questions

What is the IUPAC name of methyl (6Z,8E,10E)-5,5-difluoro-12-hydroxyicosa-6,8,10-trienoate?
The IUPAC name of methyl (6Z,8E,10E)-5,5-difluoro-12-hydroxyicosa-6,8,10-trienoate (CID 23237819) is methyl (6Z,8E,10E)-5,5-difluoro-12-hydroxyicosa-6,8,10-trienoate.
What is the SMILES notation for methyl (6Z,8E,10E)-5,5-difluoro-12-hydroxyicosa-6,8,10-trienoate?
The canonical SMILES for methyl (6Z,8E,10E)-5,5-difluoro-12-hydroxyicosa-6,8,10-trienoate is CCCCCCCCC(O)/C=C/C=C/C=C\C(F)(F)CCCC(=O)OC.
What is the InChIKey of methyl (6Z,8E,10E)-5,5-difluoro-12-hydroxyicosa-6,8,10-trienoate?
The InChIKey is ARCBYCHSIIKSDH-HRBORFFFSA-N. The full InChI is InChI=1S/C21H34F2O3/c1-3-4-5-6-7-10-14-19(24)15-11-8-9-12-17-21(22,23)18-13-16-20(25)26-2/h8-9,11-12,15,17,19,24H,3-7,10,13-14,16,18H2,1-2H3/b9-8+,15-11+,17-12-.
What are the key properties of methyl (6Z,8E,10E)-5,5-difluoro-12-hydroxyicosa-6,8,10-trienoate?
methyl (6Z,8E,10E)-5,5-difluoro-12-hydroxyicosa-6,8,10-trienoate has a molecular weight of 372.50 g/mol, XLogP of 5.75, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6Z,8E,10E)-5,5-difluoro-12-hydroxyicosa-6,8,10-trienoate is sourced from PubChem (CID 23237819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).