(Z)-18-oxo-18-propan-2-yloxyoctadec-9-ene-1-sulfonic acid

C21H40O5S — CID 118014624

IUPAC(Z)-18-oxo-18-propan-2-yloxyoctadec-9-ene-1-sulfonic acid
SMILESCC(C)OC(=O)CCCCCCC/C=C\CCCCCCCCS(=O)(=O)O
InChIInChI=1S/C21H40O5S/c1-20(2)26-21(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-27(23,24)25/h3-4,20H,5-19H2,1-2H3,(H,23,24,25)/b4-3-
InChIKeyCJMGJNQPVKTWGH-ARJAWSKDSA-N
MW404.61 g/mol
LogP5.84
Rot. Bonds18

About (Z)-18-oxo-18-propan-2-yloxyoctadec-9-ene-1-sulfonic acid

(Z)-18-oxo-18-propan-2-yloxyoctadec-9-ene-1-sulfonic acid (PubChem CID 118014624) has the molecular formula C21H40O5S and a molecular weight of 404.61 g/mol. Its IUPAC name is (Z)-18-oxo-18-propan-2-yloxyoctadec-9-ene-1-sulfonic acid.

Molecular Properties

Compound Name(Z)-18-oxo-18-propan-2-yloxyoctadec-9-ene-1-sulfonic acid
PubChem CID118014624
Molecular FormulaC21H40O5S
Molecular Weight404.61 g/mol
Exact Mass404.26
IUPAC Name(Z)-18-oxo-18-propan-2-yloxyoctadec-9-ene-1-sulfonic acid
SMILESCC(C)OC(=O)CCCCCCC/C=C\CCCCCCCCS(=O)(=O)O
InChIInChI=1S/C21H40O5S/c1-20(2)26-21(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-27(23,24)25/h3-4,20H,5-19H2,1-2H3,(H,23,24,25)/b4-3-
InChIKeyCJMGJNQPVKTWGH-ARJAWSKDSA-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'}

Analyze (Z)-18-oxo-18-propan-2-yloxyoctadec-9-ene-1-sulfonic 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

propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
propan-2-yl (E)-dodec-5-enoate
CID 91750680
dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate
CID 173235409
propan-2-yl (E)-dodec-4-enoate
CID 91750679
propan-2-yl 8-(2-methylpropoxy)oct-6-enoate
CID 159374160
dodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate
CID 173216197
dipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate
CID 123721786
propan-2-yl undecanoate
CID 3016538
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
butan-2-yl (Z)-octadec-9-enoate
CID 12739678
3-methylbutan-2-yl (Z)-octadec-9-enoate
CID 58096461

Frequently Asked Questions

What is the IUPAC name of (Z)-18-oxo-18-propan-2-yloxyoctadec-9-ene-1-sulfonic acid?
The IUPAC name of (Z)-18-oxo-18-propan-2-yloxyoctadec-9-ene-1-sulfonic acid (CID 118014624) is (Z)-18-oxo-18-propan-2-yloxyoctadec-9-ene-1-sulfonic acid.
What is the SMILES notation for (Z)-18-oxo-18-propan-2-yloxyoctadec-9-ene-1-sulfonic acid?
The canonical SMILES for (Z)-18-oxo-18-propan-2-yloxyoctadec-9-ene-1-sulfonic acid is CC(C)OC(=O)CCCCCCC/C=C\CCCCCCCCS(=O)(=O)O.
What is the InChIKey of (Z)-18-oxo-18-propan-2-yloxyoctadec-9-ene-1-sulfonic acid?
The InChIKey is CJMGJNQPVKTWGH-ARJAWSKDSA-N. The full InChI is InChI=1S/C21H40O5S/c1-20(2)26-21(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-27(23,24)25/h3-4,20H,5-19H2,1-2H3,(H,23,24,25)/b4-3-.
What are the key properties of (Z)-18-oxo-18-propan-2-yloxyoctadec-9-ene-1-sulfonic acid?
(Z)-18-oxo-18-propan-2-yloxyoctadec-9-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 (Z)-18-oxo-18-propan-2-yloxyoctadec-9-ene-1-sulfonic acid is sourced from PubChem (CID 118014624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).