11,11-difluorooctadeca-6,9,12-trienoic acid

C18H28F2O2 — CID 54456257

IUPAC11,11-difluorooctadeca-6,9,12-trienoic acid
SMILESCCCCCC=CC(F)(F)C=CCC=CCCCCC(=O)O
InChIInChI=1S/C18H28F2O2/c1-2-3-4-9-12-15-18(19,20)16-13-10-7-5-6-8-11-14-17(21)22/h5,7,12-13,15-16H,2-4,6,8-11,14H2,1H3,(H,21,22)
InChIKeyWYJSITCCWLJUJS-UHFFFAOYSA-N
MW314.42 g/mol
LogP5.91
Rot. Bonds13

About 11,11-difluorooctadeca-6,9,12-trienoic acid

11,11-difluorooctadeca-6,9,12-trienoic acid (PubChem CID 54456257) has the molecular formula C18H28F2O2 and a molecular weight of 314.42 g/mol. Its IUPAC name is 11,11-difluorooctadeca-6,9,12-trienoic acid.

Molecular Properties

Compound Name11,11-difluorooctadeca-6,9,12-trienoic acid
PubChem CID54456257
Molecular FormulaC18H28F2O2
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name11,11-difluorooctadeca-6,9,12-trienoic acid
SMILESCCCCCC=CC(F)(F)C=CCC=CCCCCC(=O)O
InChIInChI=1S/C18H28F2O2/c1-2-3-4-9-12-15-18(19,20)16-13-10-7-5-6-8-11-14-17(21)22/h5,7,12-13,15-16H,2-4,6,8-11,14H2,1H3,(H,21,22)
InChIKeyWYJSITCCWLJUJS-UHFFFAOYSA-N
XLogP5.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.42
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11,11-difluorooctadeca-6,9,12-trienoic acid?
The IUPAC name of 11,11-difluorooctadeca-6,9,12-trienoic acid (CID 54456257) is 11,11-difluorooctadeca-6,9,12-trienoic acid.
What is the SMILES notation for 11,11-difluorooctadeca-6,9,12-trienoic acid?
The canonical SMILES for 11,11-difluorooctadeca-6,9,12-trienoic acid is CCCCCC=CC(F)(F)C=CCC=CCCCCC(=O)O.
What is the InChIKey of 11,11-difluorooctadeca-6,9,12-trienoic acid?
The InChIKey is WYJSITCCWLJUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2O2/c1-2-3-4-9-12-15-18(19,20)16-13-10-7-5-6-8-11-14-17(21)22/h5,7,12-13,15-16H,2-4,6,8-11,14H2,1H3,(H,21,22).
What are the key properties of 11,11-difluorooctadeca-6,9,12-trienoic acid?
11,11-difluorooctadeca-6,9,12-trienoic acid has a molecular weight of 314.42 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-difluorooctadeca-6,9,12-trienoic acid is sourced from PubChem (CID 54456257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).