(9Z,12Z,15Z)-2-methyl-1-oxooctadeca-9,12,15-triene-1-sulfonic acid

C19H32O4S — CID 141130532

IUPAC(9Z,12Z,15Z)-2-methyl-1-oxooctadeca-9,12,15-triene-1-sulfonic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(C)C(=O)S(=O)(=O)O
InChIInChI=1S/C19H32O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(20)24(21,22)23/h4-5,7-8,10-11,18H,3,6,9,12-17H2,1-2H3,(H,21,22,23)/b5-4-,8-7-,11-10-
InChIKeyDMJAHQVGDDSBAE-YSTUJMKBSA-N
MW356.53 g/mol
LogP5.24
Rot. Bonds13

About (9Z,12Z,15Z)-2-methyl-1-oxooctadeca-9,12,15-triene-1-sulfonic acid

(9Z,12Z,15Z)-2-methyl-1-oxooctadeca-9,12,15-triene-1-sulfonic acid (PubChem CID 141130532) has the molecular formula C19H32O4S and a molecular weight of 356.53 g/mol. Its IUPAC name is (9Z,12Z,15Z)-2-methyl-1-oxooctadeca-9,12,15-triene-1-sulfonic acid.

Molecular Properties

Compound Name(9Z,12Z,15Z)-2-methyl-1-oxooctadeca-9,12,15-triene-1-sulfonic acid
PubChem CID141130532
Molecular FormulaC19H32O4S
Molecular Weight356.53 g/mol
Exact Mass356.20
IUPAC Name(9Z,12Z,15Z)-2-methyl-1-oxooctadeca-9,12,15-triene-1-sulfonic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(C)C(=O)S(=O)(=O)O
InChIInChI=1S/C19H32O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(20)24(21,22)23/h4-5,7-8,10-11,18H,3,6,9,12-17H2,1-2H3,(H,21,22,23)/b5-4-,8-7-,11-10-
InChIKeyDMJAHQVGDDSBAE-YSTUJMKBSA-N
XLogP5.24
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 55.24
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (9Z,12Z,15Z)-2-methyl-1-oxooctadeca-9,12,15-triene-1-sulfonic acid with MolForge

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Related Compounds

ethyl 2-methylicosa-11,14,17-trienoate
CID 72538095
ethyl 2-methyloctadeca-9,12,15-trienoate
CID 72538146
(3Z,6Z,9Z,26Z,29Z,32Z)-pentatriaconta-3,6,9,26,29,32-hexaen-18-ol
CID 121330977
2-methylicosa-11,14-dienamide
CID 175746328
(3Z,6Z,9Z,12Z,15Z)-21-methyldocosa-3,6,9,12,15-pentaene
CID 173133172
2-methyloctadeca-9,12,15-trien-1-ol
CID 91232731
(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid
CID 22321183
2-(2-methylpropyl)octadeca-9,12,15-trienoic acid
CID 91105284
2-methyldocosa-7,10,13,16-tetraenoic acid
CID 173392719
(9Z,12Z,15Z)-4-methyloctadeca-9,12,15-trienoic acid
CID 174445218
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
(8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid
CID 89405287

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z,15Z)-2-methyl-1-oxooctadeca-9,12,15-triene-1-sulfonic acid?
The IUPAC name of (9Z,12Z,15Z)-2-methyl-1-oxooctadeca-9,12,15-triene-1-sulfonic acid (CID 141130532) is (9Z,12Z,15Z)-2-methyl-1-oxooctadeca-9,12,15-triene-1-sulfonic acid.
What is the SMILES notation for (9Z,12Z,15Z)-2-methyl-1-oxooctadeca-9,12,15-triene-1-sulfonic acid?
The canonical SMILES for (9Z,12Z,15Z)-2-methyl-1-oxooctadeca-9,12,15-triene-1-sulfonic acid is CC/C=C\C/C=C\C/C=C\CCCCCCC(C)C(=O)S(=O)(=O)O.
What is the InChIKey of (9Z,12Z,15Z)-2-methyl-1-oxooctadeca-9,12,15-triene-1-sulfonic acid?
The InChIKey is DMJAHQVGDDSBAE-YSTUJMKBSA-N. The full InChI is InChI=1S/C19H32O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(20)24(21,22)23/h4-5,7-8,10-11,18H,3,6,9,12-17H2,1-2H3,(H,21,22,23)/b5-4-,8-7-,11-10-.
What are the key properties of (9Z,12Z,15Z)-2-methyl-1-oxooctadeca-9,12,15-triene-1-sulfonic acid?
(9Z,12Z,15Z)-2-methyl-1-oxooctadeca-9,12,15-triene-1-sulfonic acid has a molecular weight of 356.53 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z,15Z)-2-methyl-1-oxooctadeca-9,12,15-triene-1-sulfonic acid is sourced from PubChem (CID 141130532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).