(3Z,6Z,9Z,12Z,15Z,18Z)-docosa-3,6,9,12,15,18-hexaene;4-methylbenzenesulfonic acid

C29H42O3S — CID 87495296

IUPAC(3Z,6Z,9Z,12Z,15Z,18Z)-docosa-3,6,9,12,15,18-hexaene;4-methylbenzenesulfonic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C22H34.C7H8O3S/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h5,7-8,10-11,13-14,16-17,19-20,22H,3-4,6,9,12,15,18,21H2,1-2H3;2-5H,1H3,(H,8,9,10)/b7-5-,10-8-,13-11-,16-14-,19-17-,22-20-;
InChIKeyXENUBUJQIOJPBA-UACOSSHPSA-N
MW470.72 g/mol
LogP8.73
Rot. Bonds14

About (3Z,6Z,9Z,12Z,15Z,18Z)-docosa-3,6,9,12,15,18-hexaene;4-methylbenzenesulfonic acid

(3Z,6Z,9Z,12Z,15Z,18Z)-docosa-3,6,9,12,15,18-hexaene;4-methylbenzenesulfonic acid (PubChem CID 87495296) has the molecular formula C29H42O3S and a molecular weight of 470.72 g/mol. Its IUPAC name is (3Z,6Z,9Z,12Z,15Z,18Z)-docosa-3,6,9,12,15,18-hexaene;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(3Z,6Z,9Z,12Z,15Z,18Z)-docosa-3,6,9,12,15,18-hexaene;4-methylbenzenesulfonic acid
PubChem CID87495296
Molecular FormulaC29H42O3S
Molecular Weight470.72 g/mol
Exact Mass470.29
IUPAC Name(3Z,6Z,9Z,12Z,15Z,18Z)-docosa-3,6,9,12,15,18-hexaene;4-methylbenzenesulfonic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C22H34.C7H8O3S/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h5,7-8,10-11,13-14,16-17,19-20,22H,3-4,6,9,12,15,18,21H2,1-2H3;2-5H,1H3,(H,8,9,10)/b7-5-,10-8-,13-11-,16-14-,19-17-,22-20-;
InChIKeyXENUBUJQIOJPBA-UACOSSHPSA-N
XLogP8.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3Z,6Z,9Z,12Z,15Z,18Z)-docosa-3,6,9,12,15,18-hexaene;4-methylbenzenesulfonic acid with MolForge

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Related Compounds

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CID 162157785
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CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
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CID 6330410
CID 6330410

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z,9Z,12Z,15Z,18Z)-docosa-3,6,9,12,15,18-hexaene;4-methylbenzenesulfonic acid?
The IUPAC name of (3Z,6Z,9Z,12Z,15Z,18Z)-docosa-3,6,9,12,15,18-hexaene;4-methylbenzenesulfonic acid (CID 87495296) is (3Z,6Z,9Z,12Z,15Z,18Z)-docosa-3,6,9,12,15,18-hexaene;4-methylbenzenesulfonic acid.
What is the SMILES notation for (3Z,6Z,9Z,12Z,15Z,18Z)-docosa-3,6,9,12,15,18-hexaene;4-methylbenzenesulfonic acid?
The canonical SMILES for (3Z,6Z,9Z,12Z,15Z,18Z)-docosa-3,6,9,12,15,18-hexaene;4-methylbenzenesulfonic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (3Z,6Z,9Z,12Z,15Z,18Z)-docosa-3,6,9,12,15,18-hexaene;4-methylbenzenesulfonic acid?
The InChIKey is XENUBUJQIOJPBA-UACOSSHPSA-N. The full InChI is InChI=1S/C22H34.C7H8O3S/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h5,7-8,10-11,13-14,16-17,19-20,22H,3-4,6,9,12,15,18,21H2,1-2H3;2-5H,1H3,(H,8,9,10)/b7-5-,10-8-,13-11-,16-14-,19-17-,22-20-;.
What are the key properties of (3Z,6Z,9Z,12Z,15Z,18Z)-docosa-3,6,9,12,15,18-hexaene;4-methylbenzenesulfonic acid?
(3Z,6Z,9Z,12Z,15Z,18Z)-docosa-3,6,9,12,15,18-hexaene;4-methylbenzenesulfonic acid has a molecular weight of 470.72 g/mol, XLogP of 8.73, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z,9Z,12Z,15Z,18Z)-docosa-3,6,9,12,15,18-hexaene;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87495296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).