3-(13-propylsulfanyltrideca-5,8,11-trienylsulfinyl)propanoic acid

C19H32O3S2 — CID 123754930

IUPAC3-(13-propylsulfanyltrideca-5,8,11-trienylsulfinyl)propanoic acid
SMILESCCCSCC=CCC=CCC=CCCCCS(=O)CCC(=O)O
InChIInChI=1S/C19H32O3S2/c1-2-15-23-16-12-10-8-6-4-3-5-7-9-11-13-17-24(22)18-14-19(20)21/h4-7,10,12H,2-3,8-9,11,13-18H2,1H3,(H,20,21)
InChIKeyYNJZSDIVCPAICX-UHFFFAOYSA-N
MW372.60 g/mol
LogP4.97
Rot. Bonds16

About 3-(13-propylsulfanyltrideca-5,8,11-trienylsulfinyl)propanoic acid

3-(13-propylsulfanyltrideca-5,8,11-trienylsulfinyl)propanoic acid (PubChem CID 123754930) has the molecular formula C19H32O3S2 and a molecular weight of 372.60 g/mol. Its IUPAC name is 3-(13-propylsulfanyltrideca-5,8,11-trienylsulfinyl)propanoic acid.

Molecular Properties

Compound Name3-(13-propylsulfanyltrideca-5,8,11-trienylsulfinyl)propanoic acid
PubChem CID123754930
Molecular FormulaC19H32O3S2
Molecular Weight372.60 g/mol
Exact Mass372.18
IUPAC Name3-(13-propylsulfanyltrideca-5,8,11-trienylsulfinyl)propanoic acid
SMILESCCCSCC=CCC=CCC=CCCCCS(=O)CCC(=O)O
InChIInChI=1S/C19H32O3S2/c1-2-15-23-16-12-10-8-6-4-3-5-7-9-11-13-17-24(22)18-14-19(20)21/h4-7,10,12H,2-3,8-9,11,13-18H2,1H3,(H,20,21)
InChIKeyYNJZSDIVCPAICX-UHFFFAOYSA-N
XLogP4.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.60
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-12-pentylsulfinyldodec-9-enoic acid
CID 100919133
tetracosa-6,9,12,15,18-pentaenoic acid
CID 72731988
(4E,7E,10E,13E,16Z)-docosa-4,7,10,13,16-pentaenoic acid
CID 122652087
(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoic acid
CID 5282848
(6Z)-octadeca-6,9,12-trienoic acid
CID 87131642
(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-octacosa-4,7,10,13,16,19,22-heptaenoic acid
CID 14647893
hydrogen peroxide;icosa-5,8,11,14-tetraenoic acid
CID 173088002
(5Z,8E,11E,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 122652036
(6E,9Z)-pentadeca-6,9-dienoic acid
CID 87445670
(5Z,8Z,11Z,14Z)-(1113C)icosa-5,8,11,14-tetraenoic acid
CID 101342439
hydrogen peroxide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 87473865
(5E,8E,14E)-icosa-5,8,14-trienoic acid
CID 6439516

Frequently Asked Questions

What is the IUPAC name of 3-(13-propylsulfanyltrideca-5,8,11-trienylsulfinyl)propanoic acid?
The IUPAC name of 3-(13-propylsulfanyltrideca-5,8,11-trienylsulfinyl)propanoic acid (CID 123754930) is 3-(13-propylsulfanyltrideca-5,8,11-trienylsulfinyl)propanoic acid.
What is the SMILES notation for 3-(13-propylsulfanyltrideca-5,8,11-trienylsulfinyl)propanoic acid?
The canonical SMILES for 3-(13-propylsulfanyltrideca-5,8,11-trienylsulfinyl)propanoic acid is CCCSCC=CCC=CCC=CCCCCS(=O)CCC(=O)O.
What is the InChIKey of 3-(13-propylsulfanyltrideca-5,8,11-trienylsulfinyl)propanoic acid?
The InChIKey is YNJZSDIVCPAICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3S2/c1-2-15-23-16-12-10-8-6-4-3-5-7-9-11-13-17-24(22)18-14-19(20)21/h4-7,10,12H,2-3,8-9,11,13-18H2,1H3,(H,20,21).
What are the key properties of 3-(13-propylsulfanyltrideca-5,8,11-trienylsulfinyl)propanoic acid?
3-(13-propylsulfanyltrideca-5,8,11-trienylsulfinyl)propanoic acid has a molecular weight of 372.60 g/mol, XLogP of 4.97, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13-propylsulfanyltrideca-5,8,11-trienylsulfinyl)propanoic acid is sourced from PubChem (CID 123754930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).