methyl (Z)-3-oxoicos-11-ene-1-sulfonate

C21H40O4S — CID 174643406

IUPACmethyl (Z)-3-oxoicos-11-ene-1-sulfonate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CCS(=O)(=O)OC
InChIInChI=1S/C21H40O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)19-20-26(23,24)25-2/h10-11H,3-9,12-20H2,1-2H3/b11-10-
InChIKeyARGWPTVYSDGYAL-KHPPLWFESA-N
MW388.61 g/mol
LogP5.96
Rot. Bonds19

About methyl (Z)-3-oxoicos-11-ene-1-sulfonate

methyl (Z)-3-oxoicos-11-ene-1-sulfonate (PubChem CID 174643406) has the molecular formula C21H40O4S and a molecular weight of 388.61 g/mol. Its IUPAC name is methyl (Z)-3-oxoicos-11-ene-1-sulfonate.

Molecular Properties

Compound Namemethyl (Z)-3-oxoicos-11-ene-1-sulfonate
PubChem CID174643406
Molecular FormulaC21H40O4S
Molecular Weight388.61 g/mol
Exact Mass388.26
IUPAC Namemethyl (Z)-3-oxoicos-11-ene-1-sulfonate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CCS(=O)(=O)OC
InChIInChI=1S/C21H40O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)19-20-26(23,24)25-2/h10-11H,3-9,12-20H2,1-2H3/b11-10-
InChIKeyARGWPTVYSDGYAL-KHPPLWFESA-N
XLogP5.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.61
LogP ≤ 55.96
H-Bond Donors ≤ 50
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_1', 'substructure': 'N/A'}

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Related Compounds

(E)-triacont-15-ene-8,23-dione
CID 11849500
sodium 3-oxoicos-11-ene-1-sulfonate
CID 173441530
methyl 2-aminoethanesulfonate;(Z)-octadec-9-enoic acid
CID 158920167
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
sodium 2-methoxysulfonylethyl-[(Z)-octadec-9-enoyl]azanide
CID 87546693
(E)-nonadec-12-en-9-one
CID 15584258
[(Z)-2-oxononadec-10-enyl] 2-aminoethanesulfonate
CID 87327910
(12Z,15Z)-henicosa-12,15-dien-4-one
CID 10946721
amino 3-oxooctadecane-1-sulfonate
CID 174842227
tetracosa-20,23-dien-10-one
CID 123873281

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-oxoicos-11-ene-1-sulfonate?
The IUPAC name of methyl (Z)-3-oxoicos-11-ene-1-sulfonate (CID 174643406) is methyl (Z)-3-oxoicos-11-ene-1-sulfonate.
What is the SMILES notation for methyl (Z)-3-oxoicos-11-ene-1-sulfonate?
The canonical SMILES for methyl (Z)-3-oxoicos-11-ene-1-sulfonate is CCCCCCCC/C=C\CCCCCCCC(=O)CCS(=O)(=O)OC.
What is the InChIKey of methyl (Z)-3-oxoicos-11-ene-1-sulfonate?
The InChIKey is ARGWPTVYSDGYAL-KHPPLWFESA-N. The full InChI is InChI=1S/C21H40O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)19-20-26(23,24)25-2/h10-11H,3-9,12-20H2,1-2H3/b11-10-.
What are the key properties of methyl (Z)-3-oxoicos-11-ene-1-sulfonate?
methyl (Z)-3-oxoicos-11-ene-1-sulfonate has a molecular weight of 388.61 g/mol, XLogP of 5.96, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-oxoicos-11-ene-1-sulfonate is sourced from PubChem (CID 174643406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).