2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfonylbutanoic acid

C24H38O4S — CID 58381706

IUPAC2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfonylbutanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCS(=O)(=O)C(CC)C(=O)O
InChIInChI=1S/C24H38O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(27,28)23(4-2)24(25)26/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26)/b6-5-,9-8-,12-11-,15-14-,18-17-
InChIKeyNAHKFULPIDYOFB-AAQCHOMXSA-N
MW422.63 g/mol
LogP6.19
Rot. Bonds17

About 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfonylbutanoic acid

2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfonylbutanoic acid (PubChem CID 58381706) has the molecular formula C24H38O4S and a molecular weight of 422.63 g/mol. Its IUPAC name is 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfonylbutanoic acid
PubChem CID58381706
Molecular FormulaC24H38O4S
Molecular Weight422.63 g/mol
Exact Mass422.25
IUPAC Name2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfonylbutanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCS(=O)(=O)C(CC)C(=O)O
InChIInChI=1S/C24H38O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(27,28)23(4-2)24(25)26/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26)/b6-5-,9-8-,12-11-,15-14-,18-17-
InChIKeyNAHKFULPIDYOFB-AAQCHOMXSA-N
XLogP6.19
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.63
LogP ≤ 56.19
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfonylbutanoic acid?
The IUPAC name of 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfonylbutanoic acid (CID 58381706) is 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfonylbutanoic acid.
What is the SMILES notation for 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfonylbutanoic acid?
The canonical SMILES for 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfonylbutanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCS(=O)(=O)C(CC)C(=O)O.
What is the InChIKey of 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfonylbutanoic acid?
The InChIKey is NAHKFULPIDYOFB-AAQCHOMXSA-N. The full InChI is InChI=1S/C24H38O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(27,28)23(4-2)24(25)26/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26)/b6-5-,9-8-,12-11-,15-14-,18-17-.
What are the key properties of 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfonylbutanoic acid?
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfonylbutanoic acid has a molecular weight of 422.63 g/mol, XLogP of 6.19, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfonylbutanoic acid is sourced from PubChem (CID 58381706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).