4-[(1E,5Z)-3-fluorohepta-1,5-dienyl]sulfanylbutanoic acid

C11H17FO2S — CID 143846530

IUPAC4-[(1E,5Z)-3-fluorohepta-1,5-dienyl]sulfanylbutanoic acid
SMILESC/C=C\CC(F)/C=C/SCCCC(=O)O
InChIInChI=1S/C11H17FO2S/c1-2-3-5-10(12)7-9-15-8-4-6-11(13)14/h2-3,7,9-10H,4-6,8H2,1H3,(H,13,14)/b3-2-,9-7+
InChIKeyFMEPJVZZNVPRRJ-ZISRPPKGSA-N
MW232.32 g/mol
LogP3.40
Rot. Bonds8

About 4-[(1E,5Z)-3-fluorohepta-1,5-dienyl]sulfanylbutanoic acid

4-[(1E,5Z)-3-fluorohepta-1,5-dienyl]sulfanylbutanoic acid (PubChem CID 143846530) has the molecular formula C11H17FO2S and a molecular weight of 232.32 g/mol. Its IUPAC name is 4-[(1E,5Z)-3-fluorohepta-1,5-dienyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[(1E,5Z)-3-fluorohepta-1,5-dienyl]sulfanylbutanoic acid
PubChem CID143846530
Molecular FormulaC11H17FO2S
Molecular Weight232.32 g/mol
Exact Mass232.09
IUPAC Name4-[(1E,5Z)-3-fluorohepta-1,5-dienyl]sulfanylbutanoic acid
SMILESC/C=C\CC(F)/C=C/SCCCC(=O)O
InChIInChI=1S/C11H17FO2S/c1-2-3-5-10(12)7-9-15-8-4-6-11(13)14/h2-3,7,9-10H,4-6,8H2,1H3,(H,13,14)/b3-2-,9-7+
InChIKeyFMEPJVZZNVPRRJ-ZISRPPKGSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.40
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 4-[(1E,5Z)-3-fluorohepta-1,5-dienyl]sulfanylbutanoic acid?
The IUPAC name of 4-[(1E,5Z)-3-fluorohepta-1,5-dienyl]sulfanylbutanoic acid (CID 143846530) is 4-[(1E,5Z)-3-fluorohepta-1,5-dienyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[(1E,5Z)-3-fluorohepta-1,5-dienyl]sulfanylbutanoic acid?
The canonical SMILES for 4-[(1E,5Z)-3-fluorohepta-1,5-dienyl]sulfanylbutanoic acid is C/C=C\CC(F)/C=C/SCCCC(=O)O.
What is the InChIKey of 4-[(1E,5Z)-3-fluorohepta-1,5-dienyl]sulfanylbutanoic acid?
The InChIKey is FMEPJVZZNVPRRJ-ZISRPPKGSA-N. The full InChI is InChI=1S/C11H17FO2S/c1-2-3-5-10(12)7-9-15-8-4-6-11(13)14/h2-3,7,9-10H,4-6,8H2,1H3,(H,13,14)/b3-2-,9-7+.
What are the key properties of 4-[(1E,5Z)-3-fluorohepta-1,5-dienyl]sulfanylbutanoic acid?
4-[(1E,5Z)-3-fluorohepta-1,5-dienyl]sulfanylbutanoic acid has a molecular weight of 232.32 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,5Z)-3-fluorohepta-1,5-dienyl]sulfanylbutanoic acid is sourced from PubChem (CID 143846530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).