(15R)-15-acetyloxynonadec-13-ene-1-sulfonic acid

C21H40O5S — CID 173208694

IUPAC(15R)-15-acetyloxynonadec-13-ene-1-sulfonic acid
SMILESCCCC[C@H](C=CCCCCCCCCCCCCS(=O)(=O)O)OC(C)=O
InChIInChI=1S/C21H40O5S/c1-3-4-17-21(26-20(2)22)18-15-13-11-9-7-5-6-8-10-12-14-16-19-27(23,24)25/h15,18,21H,3-14,16-17,19H2,1-2H3,(H,23,24,25)/t21-/m1/s1
InChIKeyOPAWGVLCGBJSHS-OAQYLSRUSA-N
MW404.61 g/mol
LogP5.84
Rot. Bonds18

About (15R)-15-acetyloxynonadec-13-ene-1-sulfonic acid

(15R)-15-acetyloxynonadec-13-ene-1-sulfonic acid (PubChem CID 173208694) has the molecular formula C21H40O5S and a molecular weight of 404.61 g/mol. Its IUPAC name is (15R)-15-acetyloxynonadec-13-ene-1-sulfonic acid.

Molecular Properties

Compound Name(15R)-15-acetyloxynonadec-13-ene-1-sulfonic acid
PubChem CID173208694
Molecular FormulaC21H40O5S
Molecular Weight404.61 g/mol
Exact Mass404.26
IUPAC Name(15R)-15-acetyloxynonadec-13-ene-1-sulfonic acid
SMILESCCCC[C@H](C=CCCCCCCCCCCCCS(=O)(=O)O)OC(C)=O
InChIInChI=1S/C21H40O5S/c1-3-4-17-21(26-20(2)22)18-15-13-11-9-7-5-6-8-10-12-14-16-19-27(23,24)25/h15,18,21H,3-14,16-17,19H2,1-2H3,(H,23,24,25)/t21-/m1/s1
InChIKeyOPAWGVLCGBJSHS-OAQYLSRUSA-N
XLogP5.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.61
LogP ≤ 55.84
H-Bond Donors ≤ 51
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'}

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Related Compounds

[(E)-dec-2-en-4-yl] acetate
CID 13351016
[(E)-2-oxoundec-3-en-5-yl] acetate
CID 15656036
2-[[(4R,6R,7S,9R)-9-[(9S,10E,17R,18E)-9-acetyloxy-17-hydroxytetracosa-10,18-dienoyl]oxy-4,6,7-trihydroxydecanoyl]amino]ethanesulfonic acid
CID 162844378
[(E)-tricos-8-en-7-yl] prop-2-enoate
CID 22066051
sodium;hydride;(Z)-octadec-9-ene-1-sulfonic acid
CID 173328346
hexadec-4-ene-1-sulfonic acid
CID 54039350
tetradec-10-en-5-yl acetate
CID 54019946
dodeca-1,3-dien-5-yl acetate
CID 90996679
[(E)-1-acetyloxyoct-2-enyl] acetate
CID 88547351
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
methyl (E,2R)-2-acetyloxyhexadec-3-enoate
CID 102491537
(Z)-8-dodecanoyloxyheptadec-9-enoic acid
CID 138124028

Frequently Asked Questions

What is the IUPAC name of (15R)-15-acetyloxynonadec-13-ene-1-sulfonic acid?
The IUPAC name of (15R)-15-acetyloxynonadec-13-ene-1-sulfonic acid (CID 173208694) is (15R)-15-acetyloxynonadec-13-ene-1-sulfonic acid.
What is the SMILES notation for (15R)-15-acetyloxynonadec-13-ene-1-sulfonic acid?
The canonical SMILES for (15R)-15-acetyloxynonadec-13-ene-1-sulfonic acid is CCCC[C@H](C=CCCCCCCCCCCCCS(=O)(=O)O)OC(C)=O.
What is the InChIKey of (15R)-15-acetyloxynonadec-13-ene-1-sulfonic acid?
The InChIKey is OPAWGVLCGBJSHS-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H40O5S/c1-3-4-17-21(26-20(2)22)18-15-13-11-9-7-5-6-8-10-12-14-16-19-27(23,24)25/h15,18,21H,3-14,16-17,19H2,1-2H3,(H,23,24,25)/t21-/m1/s1.
What are the key properties of (15R)-15-acetyloxynonadec-13-ene-1-sulfonic acid?
(15R)-15-acetyloxynonadec-13-ene-1-sulfonic acid has a molecular weight of 404.61 g/mol, XLogP of 5.84, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-15-acetyloxynonadec-13-ene-1-sulfonic acid is sourced from PubChem (CID 173208694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).