trisodium;(Z,12R)-12-hydroxy-2-methyloctadec-9-enoate;sulfate

C19H35Na3O7S — CID 173208090

IUPACtrisodium;(Z,12R)-12-hydroxy-2-methyloctadec-9-enoate;sulfate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCC(C)C(=O)[O-].O=S(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C19H36O3.3Na.H2O4S/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17(2)19(21)22;;;;1-5(2,3)4/h10,13,17-18,20H,3-9,11-12,14-16H2,1-2H3,(H,21,22);;;;(H2,1,2,3,4)/q;3*+1;/p-3/b13-10-;;;;/t17?,18-;;;;/m1..../s1
InChIKeyOBQIMXQWWVGPRX-BFDSQITRSA-K
MW476.52 g/mol
LogP-6.34
Rot. Bonds15

About trisodium;(Z,12R)-12-hydroxy-2-methyloctadec-9-enoate;sulfate

trisodium;(Z,12R)-12-hydroxy-2-methyloctadec-9-enoate;sulfate (PubChem CID 173208090) has the molecular formula C19H35Na3O7S and a molecular weight of 476.52 g/mol. Its IUPAC name is trisodium;(Z,12R)-12-hydroxy-2-methyloctadec-9-enoate;sulfate.

Molecular Properties

Compound Nametrisodium;(Z,12R)-12-hydroxy-2-methyloctadec-9-enoate;sulfate
PubChem CID173208090
Molecular FormulaC19H35Na3O7S
Molecular Weight476.52 g/mol
Exact Mass476.18
IUPAC Nametrisodium;(Z,12R)-12-hydroxy-2-methyloctadec-9-enoate;sulfate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCC(C)C(=O)[O-].O=S(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C19H36O3.3Na.H2O4S/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17(2)19(21)22;;;;1-5(2,3)4/h10,13,17-18,20H,3-9,11-12,14-16H2,1-2H3,(H,21,22);;;;(H2,1,2,3,4)/q;3*+1;/p-3/b13-10-;;;;/t17?,18-;;;;/m1..../s1
InChIKeyOBQIMXQWWVGPRX-BFDSQITRSA-K
XLogP-6.34
TPSA140.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 5-6.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium (Z,12R)-12-hydroxyoctadec-9-enoate
CID 23687338
(Z)-octadec-10-en-8-ol
CID 173051806
(Z)-pentadec-8-en-6-ol
CID 10398809
(E,10S)-henicos-7-en-10-ol
CID 14607531
strontium bis((Z,12R)-12-hydroxyoctadec-9-enoate)
CID 139794810
potassium (12R)-12-hydroxyoctadec-9-enoate
CID 57353383
potassium;(Z,12R)-12-hydroxyoctadec-9-enoate;hydrochloride
CID 140621012
aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc
CID 173148136
acetyl (Z,12R)-12-hydroxy-2-methyloctadec-9-enoate
CID 87094580
(E)-heptadec-7-en-5-ol
CID 122442571
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
(E)-12-hydroxyoctadec-9-enal
CID 87273358

Frequently Asked Questions

What is the IUPAC name of trisodium;(Z,12R)-12-hydroxy-2-methyloctadec-9-enoate;sulfate?
The IUPAC name of trisodium;(Z,12R)-12-hydroxy-2-methyloctadec-9-enoate;sulfate (CID 173208090) is trisodium;(Z,12R)-12-hydroxy-2-methyloctadec-9-enoate;sulfate.
What is the SMILES notation for trisodium;(Z,12R)-12-hydroxy-2-methyloctadec-9-enoate;sulfate?
The canonical SMILES for trisodium;(Z,12R)-12-hydroxy-2-methyloctadec-9-enoate;sulfate is CCCCCC[C@@H](O)C/C=C\CCCCCCC(C)C(=O)[O-].O=S(=O)([O-])[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(Z,12R)-12-hydroxy-2-methyloctadec-9-enoate;sulfate?
The InChIKey is OBQIMXQWWVGPRX-BFDSQITRSA-K. The full InChI is InChI=1S/C19H36O3.3Na.H2O4S/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17(2)19(21)22;;;;1-5(2,3)4/h10,13,17-18,20H,3-9,11-12,14-16H2,1-2H3,(H,21,22);;;;(H2,1,2,3,4)/q;3*+1;/p-3/b13-10-;;;;/t17?,18-;;;;/m1..../s1.
What are the key properties of trisodium;(Z,12R)-12-hydroxy-2-methyloctadec-9-enoate;sulfate?
trisodium;(Z,12R)-12-hydroxy-2-methyloctadec-9-enoate;sulfate has a molecular weight of 476.52 g/mol, XLogP of -6.34, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(Z,12R)-12-hydroxy-2-methyloctadec-9-enoate;sulfate is sourced from PubChem (CID 173208090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).