2-ethyl-2-[(5Z,8Z,14Z,17Z)-icosa-1,5,8,14,17-pentaenyl]sulfanylbutanoic acid

C26H42O2S — CID 174238484

IUPAC2-ethyl-2-[(5Z,8Z,14Z,17Z)-icosa-1,5,8,14,17-pentaenyl]sulfanylbutanoic acid
SMILESCC/C=C\C/C=C\CCCC/C=C\C/C=C\CCC=CSC(CC)(CC)C(=O)O
InChIInChI=1S/C26H42O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-26(5-2,6-3)25(27)28/h7-8,10-11,16-17,19-20,23-24H,4-6,9,12-15,18,21-22H2,1-3H3,(H,27,28)/b8-7-,11-10-,17-16-,20-19-,24-23?
InChIKeyUCJSEHRJQMIOHV-LWNHMJKVSA-N
MW418.69 g/mol
LogP8.63
Rot. Bonds18

About 2-ethyl-2-[(5Z,8Z,14Z,17Z)-icosa-1,5,8,14,17-pentaenyl]sulfanylbutanoic acid

2-ethyl-2-[(5Z,8Z,14Z,17Z)-icosa-1,5,8,14,17-pentaenyl]sulfanylbutanoic acid (PubChem CID 174238484) has the molecular formula C26H42O2S and a molecular weight of 418.69 g/mol. Its IUPAC name is 2-ethyl-2-[(5Z,8Z,14Z,17Z)-icosa-1,5,8,14,17-pentaenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(5Z,8Z,14Z,17Z)-icosa-1,5,8,14,17-pentaenyl]sulfanylbutanoic acid
PubChem CID174238484
Molecular FormulaC26H42O2S
Molecular Weight418.69 g/mol
Exact Mass418.29
IUPAC Name2-ethyl-2-[(5Z,8Z,14Z,17Z)-icosa-1,5,8,14,17-pentaenyl]sulfanylbutanoic acid
SMILESCC/C=C\C/C=C\CCCC/C=C\C/C=C\CCC=CSC(CC)(CC)C(=O)O
InChIInChI=1S/C26H42O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-26(5-2,6-3)25(27)28/h7-8,10-11,16-17,19-20,23-24H,4-6,9,12-15,18,21-22H2,1-3H3,(H,27,28)/b8-7-,11-10-,17-16-,20-19-,24-23?
InChIKeyUCJSEHRJQMIOHV-LWNHMJKVSA-N
XLogP8.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.69
LogP ≤ 58.63
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 2-ethyl-2-[(5Z,8Z,14Z,17Z)-icosa-1,5,8,14,17-pentaenyl]sulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(3Z,6Z)-dodeca-3,6-dienyl]sulfanyl-2-ethylbutanoic acid
CID 129209398
(4Z,7Z,10Z,16Z,19Z)-docosa-4,7,10,16,19-pentaenoic acid
CID 89050149
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
henicosa-15,18-dienoic acid
CID 169277369
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
CID 87220855
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838
(10Z,13E,16Z,19Z)-docosa-2,10,13,16,19-pentaenoic acid
CID 122652097
(4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid;(9E,12E,15E)-octadeca-9,12,15-trienoic acid
CID 87552029

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(5Z,8Z,14Z,17Z)-icosa-1,5,8,14,17-pentaenyl]sulfanylbutanoic acid?
The IUPAC name of 2-ethyl-2-[(5Z,8Z,14Z,17Z)-icosa-1,5,8,14,17-pentaenyl]sulfanylbutanoic acid (CID 174238484) is 2-ethyl-2-[(5Z,8Z,14Z,17Z)-icosa-1,5,8,14,17-pentaenyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-ethyl-2-[(5Z,8Z,14Z,17Z)-icosa-1,5,8,14,17-pentaenyl]sulfanylbutanoic acid?
The canonical SMILES for 2-ethyl-2-[(5Z,8Z,14Z,17Z)-icosa-1,5,8,14,17-pentaenyl]sulfanylbutanoic acid is CC/C=C\C/C=C\CCCC/C=C\C/C=C\CCC=CSC(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(5Z,8Z,14Z,17Z)-icosa-1,5,8,14,17-pentaenyl]sulfanylbutanoic acid?
The InChIKey is UCJSEHRJQMIOHV-LWNHMJKVSA-N. The full InChI is InChI=1S/C26H42O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-26(5-2,6-3)25(27)28/h7-8,10-11,16-17,19-20,23-24H,4-6,9,12-15,18,21-22H2,1-3H3,(H,27,28)/b8-7-,11-10-,17-16-,20-19-,24-23?.
What are the key properties of 2-ethyl-2-[(5Z,8Z,14Z,17Z)-icosa-1,5,8,14,17-pentaenyl]sulfanylbutanoic acid?
2-ethyl-2-[(5Z,8Z,14Z,17Z)-icosa-1,5,8,14,17-pentaenyl]sulfanylbutanoic acid has a molecular weight of 418.69 g/mol, XLogP of 8.63, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(5Z,8Z,14Z,17Z)-icosa-1,5,8,14,17-pentaenyl]sulfanylbutanoic acid is sourced from PubChem (CID 174238484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).