methyl 2-[(E)-oct-2-enyl]sulfonylacetate

C11H20O4S — CID 131855227

IUPACmethyl 2-[(E)-oct-2-enyl]sulfonylacetate
SMILESCCCCC/C=C/CS(=O)(=O)CC(=O)OC
InChIInChI=1S/C11H20O4S/c1-3-4-5-6-7-8-9-16(13,14)10-11(12)15-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+
InChIKeyNXHUGGMVNUFIST-BQYQJAHWSA-N
MW248.34 g/mol
LogP1.71
Rot. Bonds8

About methyl 2-[(E)-oct-2-enyl]sulfonylacetate

methyl 2-[(E)-oct-2-enyl]sulfonylacetate (PubChem CID 131855227) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is methyl 2-[(E)-oct-2-enyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[(E)-oct-2-enyl]sulfonylacetate
PubChem CID131855227
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Namemethyl 2-[(E)-oct-2-enyl]sulfonylacetate
SMILESCCCCC/C=C/CS(=O)(=O)CC(=O)OC
InChIInChI=1S/C11H20O4S/c1-3-4-5-6-7-8-9-16(13,14)10-11(12)15-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+
InChIKeyNXHUGGMVNUFIST-BQYQJAHWSA-N
XLogP1.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.71
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'}

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Related Compounds

methyl (4Z,7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z)-tetratriaconta-4,7,10,13,16,19,22,25,28-nonaenoate
CID 10255583
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride
CID 162316575
methyl icosa-8,11,14-trienoate
CID 519411
methyl octadeca-6,9-dienoate
CID 549027
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-oct-2-enyl]sulfonylacetate?
The IUPAC name of methyl 2-[(E)-oct-2-enyl]sulfonylacetate (CID 131855227) is methyl 2-[(E)-oct-2-enyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[(E)-oct-2-enyl]sulfonylacetate?
The canonical SMILES for methyl 2-[(E)-oct-2-enyl]sulfonylacetate is CCCCC/C=C/CS(=O)(=O)CC(=O)OC.
What is the InChIKey of methyl 2-[(E)-oct-2-enyl]sulfonylacetate?
The InChIKey is NXHUGGMVNUFIST-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H20O4S/c1-3-4-5-6-7-8-9-16(13,14)10-11(12)15-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+.
What are the key properties of methyl 2-[(E)-oct-2-enyl]sulfonylacetate?
methyl 2-[(E)-oct-2-enyl]sulfonylacetate has a molecular weight of 248.34 g/mol, XLogP of 1.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-oct-2-enyl]sulfonylacetate is sourced from PubChem (CID 131855227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).