4-[(3E,6E,9E,12E)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoic acid

C19H30O2S — CID 44584307

IUPAC4-[(3E,6E,9E,12E)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/CCSCCCC(=O)O
InChIInChI=1S/C19H30O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19(20)21/h3-4,6-7,9-10,12-13H,2,5,8,11,14-18H2,1H3,(H,20,21)/b4-3+,7-6+,10-9+,13-12+
InChIKeyJUGSAWFPXQSLMJ-GFRMADBLSA-N
MW322.51 g/mol
LogP5.78
Rot. Bonds14

About 4-[(3E,6E,9E,12E)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoic acid

4-[(3E,6E,9E,12E)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoic acid (PubChem CID 44584307) has the molecular formula C19H30O2S and a molecular weight of 322.51 g/mol. Its IUPAC name is 4-[(3E,6E,9E,12E)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[(3E,6E,9E,12E)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoic acid
PubChem CID44584307
Molecular FormulaC19H30O2S
Molecular Weight322.51 g/mol
Exact Mass322.20
IUPAC Name4-[(3E,6E,9E,12E)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/CCSCCCC(=O)O
InChIInChI=1S/C19H30O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19(20)21/h3-4,6-7,9-10,12-13H,2,5,8,11,14-18H2,1H3,(H,20,21)/b4-3+,7-6+,10-9+,13-12+
InChIKeyJUGSAWFPXQSLMJ-GFRMADBLSA-N
XLogP5.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 55.78
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'}

Analyze 4-[(3E,6E,9E,12E)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,6E,9E,12E)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoic acid?
The IUPAC name of 4-[(3E,6E,9E,12E)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoic acid (CID 44584307) is 4-[(3E,6E,9E,12E)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[(3E,6E,9E,12E)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoic acid?
The canonical SMILES for 4-[(3E,6E,9E,12E)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoic acid is CC/C=C/C/C=C/C/C=C/C/C=C/CCSCCCC(=O)O.
What is the InChIKey of 4-[(3E,6E,9E,12E)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoic acid?
The InChIKey is JUGSAWFPXQSLMJ-GFRMADBLSA-N. The full InChI is InChI=1S/C19H30O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19(20)21/h3-4,6-7,9-10,12-13H,2,5,8,11,14-18H2,1H3,(H,20,21)/b4-3+,7-6+,10-9+,13-12+.
What are the key properties of 4-[(3E,6E,9E,12E)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoic acid?
4-[(3E,6E,9E,12E)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoic acid has a molecular weight of 322.51 g/mol, XLogP of 5.78, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,6E,9E,12E)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoic acid is sourced from PubChem (CID 44584307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).