methyl (E)-9-methoxysulfonyloctadec-10-enoate

C20H38O5S — CID 59156961

IUPACmethyl (E)-9-methoxysulfonyloctadec-10-enoate
SMILESCCCCCCC/C=C/C(CCCCCCCC(=O)OC)S(=O)(=O)OC
InChIInChI=1S/C20H38O5S/c1-4-5-6-7-8-10-13-16-19(26(22,23)25-3)17-14-11-9-12-15-18-20(21)24-2/h13,16,19H,4-12,14-15,17-18H2,1-3H3/b16-13+
InChIKeyJDSKTSCMISAHHS-DTQAZKPQSA-N
MW390.59 g/mol
LogP5.15
Rot. Bonds17

About methyl (E)-9-methoxysulfonyloctadec-10-enoate

methyl (E)-9-methoxysulfonyloctadec-10-enoate (PubChem CID 59156961) has the molecular formula C20H38O5S and a molecular weight of 390.59 g/mol. Its IUPAC name is methyl (E)-9-methoxysulfonyloctadec-10-enoate.

Molecular Properties

Compound Namemethyl (E)-9-methoxysulfonyloctadec-10-enoate
PubChem CID59156961
Molecular FormulaC20H38O5S
Molecular Weight390.59 g/mol
Exact Mass390.24
IUPAC Namemethyl (E)-9-methoxysulfonyloctadec-10-enoate
SMILESCCCCCCC/C=C/C(CCCCCCCC(=O)OC)S(=O)(=O)OC
InChIInChI=1S/C20H38O5S/c1-4-5-6-7-8-10-13-16-19(26(22,23)25-3)17-14-11-9-12-15-18-20(21)24-2/h13,16,19H,4-12,14-15,17-18H2,1-3H3/b16-13+
InChIKeyJDSKTSCMISAHHS-DTQAZKPQSA-N
XLogP5.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.59
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-9-methoxysulfonyloctadec-10-enoate?
The IUPAC name of methyl (E)-9-methoxysulfonyloctadec-10-enoate (CID 59156961) is methyl (E)-9-methoxysulfonyloctadec-10-enoate.
What is the SMILES notation for methyl (E)-9-methoxysulfonyloctadec-10-enoate?
The canonical SMILES for methyl (E)-9-methoxysulfonyloctadec-10-enoate is CCCCCCC/C=C/C(CCCCCCCC(=O)OC)S(=O)(=O)OC.
What is the InChIKey of methyl (E)-9-methoxysulfonyloctadec-10-enoate?
The InChIKey is JDSKTSCMISAHHS-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H38O5S/c1-4-5-6-7-8-10-13-16-19(26(22,23)25-3)17-14-11-9-12-15-18-20(21)24-2/h13,16,19H,4-12,14-15,17-18H2,1-3H3/b16-13+.
What are the key properties of methyl (E)-9-methoxysulfonyloctadec-10-enoate?
methyl (E)-9-methoxysulfonyloctadec-10-enoate has a molecular weight of 390.59 g/mol, XLogP of 5.15, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-9-methoxysulfonyloctadec-10-enoate is sourced from PubChem (CID 59156961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).