3-[(5Z,8Z,11Z)-3-fluorotetradeca-5,8,11-trienyl]sulfanylpropanoic acid

C17H27FO2S — CID 156806455

IUPAC3-[(5Z,8Z,11Z)-3-fluorotetradeca-5,8,11-trienyl]sulfanylpropanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CC(F)CCSCCC(=O)O
InChIInChI=1S/C17H27FO2S/c1-2-3-4-5-6-7-8-9-10-11-16(18)12-14-21-15-13-17(19)20/h3-4,6-7,9-10,16H,2,5,8,11-15H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
InChIKeyOCLIEEMEUJQVOT-PDBXOOCHSA-N
MW314.47 g/mol
LogP5.17
Rot. Bonds13

About 3-[(5Z,8Z,11Z)-3-fluorotetradeca-5,8,11-trienyl]sulfanylpropanoic acid

3-[(5Z,8Z,11Z)-3-fluorotetradeca-5,8,11-trienyl]sulfanylpropanoic acid (PubChem CID 156806455) has the molecular formula C17H27FO2S and a molecular weight of 314.47 g/mol. Its IUPAC name is 3-[(5Z,8Z,11Z)-3-fluorotetradeca-5,8,11-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(5Z,8Z,11Z)-3-fluorotetradeca-5,8,11-trienyl]sulfanylpropanoic acid
PubChem CID156806455
Molecular FormulaC17H27FO2S
Molecular Weight314.47 g/mol
Exact Mass314.17
IUPAC Name3-[(5Z,8Z,11Z)-3-fluorotetradeca-5,8,11-trienyl]sulfanylpropanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CC(F)CCSCCC(=O)O
InChIInChI=1S/C17H27FO2S/c1-2-3-4-5-6-7-8-9-10-11-16(18)12-14-21-15-13-17(19)20/h3-4,6-7,9-10,16H,2,5,8,11-15H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
InChIKeyOCLIEEMEUJQVOT-PDBXOOCHSA-N
XLogP5.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.17
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5Z,8Z,11Z)-3-fluorotetradeca-5,8,11-trienyl]sulfanylpropanoic acid?
The IUPAC name of 3-[(5Z,8Z,11Z)-3-fluorotetradeca-5,8,11-trienyl]sulfanylpropanoic acid (CID 156806455) is 3-[(5Z,8Z,11Z)-3-fluorotetradeca-5,8,11-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(5Z,8Z,11Z)-3-fluorotetradeca-5,8,11-trienyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(5Z,8Z,11Z)-3-fluorotetradeca-5,8,11-trienyl]sulfanylpropanoic acid is CC/C=C\C/C=C\C/C=C\CC(F)CCSCCC(=O)O.
What is the InChIKey of 3-[(5Z,8Z,11Z)-3-fluorotetradeca-5,8,11-trienyl]sulfanylpropanoic acid?
The InChIKey is OCLIEEMEUJQVOT-PDBXOOCHSA-N. The full InChI is InChI=1S/C17H27FO2S/c1-2-3-4-5-6-7-8-9-10-11-16(18)12-14-21-15-13-17(19)20/h3-4,6-7,9-10,16H,2,5,8,11-15H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-.
What are the key properties of 3-[(5Z,8Z,11Z)-3-fluorotetradeca-5,8,11-trienyl]sulfanylpropanoic acid?
3-[(5Z,8Z,11Z)-3-fluorotetradeca-5,8,11-trienyl]sulfanylpropanoic acid has a molecular weight of 314.47 g/mol, XLogP of 5.17, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z,8Z,11Z)-3-fluorotetradeca-5,8,11-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 156806455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).