dipotassium;(E)-12-sulfooxyoctadec-9-enoic acid

C18H34K2O6S+2 — CID 20838605

IUPACdipotassium;(E)-12-sulfooxyoctadec-9-enoic acid
SMILESCCCCCCC(C/C=C/CCCCCCCC(=O)O)OS(=O)(=O)O.[K+].[K+]
InChIInChI=1S/C18H34O6S.2K/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20;;/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H,21,22,23);;/q;2*+1/b12-9+;;
InChIKeyMLXJANQMZFAJBH-ANOGCNOSSA-N
MW456.73 g/mol
LogP-1.09
Rot. Bonds17

About dipotassium;(E)-12-sulfooxyoctadec-9-enoic acid

dipotassium;(E)-12-sulfooxyoctadec-9-enoic acid (PubChem CID 20838605) has the molecular formula C18H34K2O6S+2 and a molecular weight of 456.73 g/mol. Its IUPAC name is dipotassium;(E)-12-sulfooxyoctadec-9-enoic acid.

Molecular Properties

Compound Namedipotassium;(E)-12-sulfooxyoctadec-9-enoic acid
PubChem CID20838605
Molecular FormulaC18H34K2O6S+2
Molecular Weight456.73 g/mol
Exact Mass456.13
IUPAC Namedipotassium;(E)-12-sulfooxyoctadec-9-enoic acid
SMILESCCCCCCC(C/C=C/CCCCCCCC(=O)O)OS(=O)(=O)O.[K+].[K+]
InChIInChI=1S/C18H34O6S.2K/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20;;/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H,21,22,23);;/q;2*+1/b12-9+;;
InChIKeyMLXJANQMZFAJBH-ANOGCNOSSA-N
XLogP-1.09
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.73
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze dipotassium;(E)-12-sulfooxyoctadec-9-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,12R)-12-sulfooxyoctadec-9-enoic acid
CID 6540476
2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate
CID 6441726
(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid
CID 87637964
(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 167334559
12-carbamoyloxyoctadec-9-enoic acid
CID 123486535
17-carboxyheptadec-9-en-7-yl sulfite
CID 91325884
12-hex-1-ynoxyoctadec-9-enoic acid
CID 174877804
7-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134750724
7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid
CID 134720726
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185
10-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134732553
6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid
CID 134743447

Frequently Asked Questions

What is the IUPAC name of dipotassium;(E)-12-sulfooxyoctadec-9-enoic acid?
The IUPAC name of dipotassium;(E)-12-sulfooxyoctadec-9-enoic acid (CID 20838605) is dipotassium;(E)-12-sulfooxyoctadec-9-enoic acid.
What is the SMILES notation for dipotassium;(E)-12-sulfooxyoctadec-9-enoic acid?
The canonical SMILES for dipotassium;(E)-12-sulfooxyoctadec-9-enoic acid is CCCCCCC(C/C=C/CCCCCCCC(=O)O)OS(=O)(=O)O.[K+].[K+].
What is the InChIKey of dipotassium;(E)-12-sulfooxyoctadec-9-enoic acid?
The InChIKey is MLXJANQMZFAJBH-ANOGCNOSSA-N. The full InChI is InChI=1S/C18H34O6S.2K/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20;;/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H,21,22,23);;/q;2*+1/b12-9+;;.
What are the key properties of dipotassium;(E)-12-sulfooxyoctadec-9-enoic acid?
dipotassium;(E)-12-sulfooxyoctadec-9-enoic acid has a molecular weight of 456.73 g/mol, XLogP of -1.09, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;(E)-12-sulfooxyoctadec-9-enoic acid is sourced from PubChem (CID 20838605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).