methyl (E)-12-acetamido-13-methylsulfonyloxytridec-10-enoate

C17H31NO6S — CID 118121795

IUPACmethyl (E)-12-acetamido-13-methylsulfonyloxytridec-10-enoate
SMILESCOC(=O)CCCCCCCC/C=C/C(COS(C)(=O)=O)NC(C)=O
InChIInChI=1S/C17H31NO6S/c1-15(19)18-16(14-24-25(3,21)22)12-10-8-6-4-5-7-9-11-13-17(20)23-2/h10,12,16H,4-9,11,13-14H2,1-3H3,(H,18,19)/b12-10+
InChIKeyLMVZQNGPLPICAH-ZRDIBKRKSA-N
MW377.50 g/mol
LogP2.32
Rot. Bonds14

About methyl (E)-12-acetamido-13-methylsulfonyloxytridec-10-enoate

methyl (E)-12-acetamido-13-methylsulfonyloxytridec-10-enoate (PubChem CID 118121795) has the molecular formula C17H31NO6S and a molecular weight of 377.50 g/mol. Its IUPAC name is methyl (E)-12-acetamido-13-methylsulfonyloxytridec-10-enoate.

Molecular Properties

Compound Namemethyl (E)-12-acetamido-13-methylsulfonyloxytridec-10-enoate
PubChem CID118121795
Molecular FormulaC17H31NO6S
Molecular Weight377.50 g/mol
Exact Mass377.19
IUPAC Namemethyl (E)-12-acetamido-13-methylsulfonyloxytridec-10-enoate
SMILESCOC(=O)CCCCCCCC/C=C/C(COS(C)(=O)=O)NC(C)=O
InChIInChI=1S/C17H31NO6S/c1-15(19)18-16(14-24-25(3,21)22)12-10-8-6-4-5-7-9-11-13-17(20)23-2/h10,12,16H,4-9,11,13-14H2,1-3H3,(H,18,19)/b12-10+
InChIKeyLMVZQNGPLPICAH-ZRDIBKRKSA-N
XLogP2.32
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

dimethyl (E)-triacont-15-enedioate
CID 10767955
(12R)-12-acetamido-13-[[(2R)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]-N-methyltridec-10-enamide
CID 90896160
(E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-12-carboxydodec-3-enyl]disulfanyl]tridec-10-enoic acid
CID 25112295
methyl (E)-11-iodoundec-10-enoate
CID 12653836
methyl (E)-19-iodononadec-18-enoate
CID 13463205
dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
dimethyl (E)-hexacos-3-enedioate
CID 118195406
methyl 13-oxotridecanoate
CID 10331995
methyl 10-oxodecanoate
CID 519005
(E,12R)-12-acetamido-13-[[(E)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]tridec-10-enamide
CID 118123945
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314

Frequently Asked Questions

What is the IUPAC name of methyl (E)-12-acetamido-13-methylsulfonyloxytridec-10-enoate?
The IUPAC name of methyl (E)-12-acetamido-13-methylsulfonyloxytridec-10-enoate (CID 118121795) is methyl (E)-12-acetamido-13-methylsulfonyloxytridec-10-enoate.
What is the SMILES notation for methyl (E)-12-acetamido-13-methylsulfonyloxytridec-10-enoate?
The canonical SMILES for methyl (E)-12-acetamido-13-methylsulfonyloxytridec-10-enoate is COC(=O)CCCCCCCC/C=C/C(COS(C)(=O)=O)NC(C)=O.
What is the InChIKey of methyl (E)-12-acetamido-13-methylsulfonyloxytridec-10-enoate?
The InChIKey is LMVZQNGPLPICAH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H31NO6S/c1-15(19)18-16(14-24-25(3,21)22)12-10-8-6-4-5-7-9-11-13-17(20)23-2/h10,12,16H,4-9,11,13-14H2,1-3H3,(H,18,19)/b12-10+.
What are the key properties of methyl (E)-12-acetamido-13-methylsulfonyloxytridec-10-enoate?
methyl (E)-12-acetamido-13-methylsulfonyloxytridec-10-enoate has a molecular weight of 377.50 g/mol, XLogP of 2.32, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-12-acetamido-13-methylsulfonyloxytridec-10-enoate is sourced from PubChem (CID 118121795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).