2-pentadeca-1,3,9,12-tetraenylsulfonylbutanoic acid

C19H30O4S — CID 173099892

IUPAC2-pentadeca-1,3,9,12-tetraenylsulfonylbutanoic acid
SMILESCCC=CCC=CCCCCC=CC=CS(=O)(=O)C(CC)C(=O)O
InChIInChI=1S/C19H30O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24(22,23)18(4-2)19(20)21/h5-6,8-9,14-18H,3-4,7,10-13H2,1-2H3,(H,20,21)
InChIKeyGOLDNFGAFYLLKP-UHFFFAOYSA-N
MW354.51 g/mol
LogP4.81
Rot. Bonds13

About 2-pentadeca-1,3,9,12-tetraenylsulfonylbutanoic acid

2-pentadeca-1,3,9,12-tetraenylsulfonylbutanoic acid (PubChem CID 173099892) has the molecular formula C19H30O4S and a molecular weight of 354.51 g/mol. Its IUPAC name is 2-pentadeca-1,3,9,12-tetraenylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-pentadeca-1,3,9,12-tetraenylsulfonylbutanoic acid
PubChem CID173099892
Molecular FormulaC19H30O4S
Molecular Weight354.51 g/mol
Exact Mass354.19
IUPAC Name2-pentadeca-1,3,9,12-tetraenylsulfonylbutanoic acid
SMILESCCC=CCC=CCCCCC=CC=CS(=O)(=O)C(CC)C(=O)O
InChIInChI=1S/C19H30O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24(22,23)18(4-2)19(20)21/h5-6,8-9,14-18H,3-4,7,10-13H2,1-2H3,(H,20,21)
InChIKeyGOLDNFGAFYLLKP-UHFFFAOYSA-N
XLogP4.81
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 54.81
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(3Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid
CID 123679656
ethyl 2-pentadeca-1,3,5,7-tetraenylsulfonylbutanoate
CID 173044238
(4Z,7Z,10Z,16Z,19Z)-docosa-4,7,10,16,19-pentaenoic acid
CID 89050149
(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid
CID 22321183
(7Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-7,9,12,15,18,21-hexaenoic acid
CID 131769829
2-(icosa-5,8,11,14,17-pentaenylamino)butanoic acid
CID 123884869
docosa-4,8,10,13,16,19-hexaenoic acid
CID 91377842
(2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid
CID 91030738
2-[(5Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid
CID 118643971
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid
CID 78210211
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid
CID 87670467
2-(2-methylpropyl)octadeca-9,12,15-trienoic acid
CID 91105284

Frequently Asked Questions

What is the IUPAC name of 2-pentadeca-1,3,9,12-tetraenylsulfonylbutanoic acid?
The IUPAC name of 2-pentadeca-1,3,9,12-tetraenylsulfonylbutanoic acid (CID 173099892) is 2-pentadeca-1,3,9,12-tetraenylsulfonylbutanoic acid.
What is the SMILES notation for 2-pentadeca-1,3,9,12-tetraenylsulfonylbutanoic acid?
The canonical SMILES for 2-pentadeca-1,3,9,12-tetraenylsulfonylbutanoic acid is CCC=CCC=CCCCCC=CC=CS(=O)(=O)C(CC)C(=O)O.
What is the InChIKey of 2-pentadeca-1,3,9,12-tetraenylsulfonylbutanoic acid?
The InChIKey is GOLDNFGAFYLLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24(22,23)18(4-2)19(20)21/h5-6,8-9,14-18H,3-4,7,10-13H2,1-2H3,(H,20,21).
What are the key properties of 2-pentadeca-1,3,9,12-tetraenylsulfonylbutanoic acid?
2-pentadeca-1,3,9,12-tetraenylsulfonylbutanoic acid has a molecular weight of 354.51 g/mol, XLogP of 4.81, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentadeca-1,3,9,12-tetraenylsulfonylbutanoic acid is sourced from PubChem (CID 173099892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).