methyl (E)-9-(2-bromo-1-ethoxyethoxy)-8-methylnon-7-en-2-ynoate

C15H23BrO4 — CID 10914981

IUPACmethyl (E)-9-(2-bromo-1-ethoxyethoxy)-8-methylnon-7-en-2-ynoate
SMILESCCOC(CBr)OC/C(C)=C/CCCC#CC(=O)OC
InChIInChI=1S/C15H23BrO4/c1-4-19-15(11-16)20-12-13(2)9-7-5-6-8-10-14(17)18-3/h9,15H,4-7,11-12H2,1-3H3/b13-9+
InChIKeyXZJSJXPRMUVCGU-UKTHLTGXSA-N
MW347.25 g/mol
LogP3.05
Rot. Bonds9

About methyl (E)-9-(2-bromo-1-ethoxyethoxy)-8-methylnon-7-en-2-ynoate

methyl (E)-9-(2-bromo-1-ethoxyethoxy)-8-methylnon-7-en-2-ynoate (PubChem CID 10914981) has the molecular formula C15H23BrO4 and a molecular weight of 347.25 g/mol. Its IUPAC name is methyl (E)-9-(2-bromo-1-ethoxyethoxy)-8-methylnon-7-en-2-ynoate.

Molecular Properties

Compound Namemethyl (E)-9-(2-bromo-1-ethoxyethoxy)-8-methylnon-7-en-2-ynoate
PubChem CID10914981
Molecular FormulaC15H23BrO4
Molecular Weight347.25 g/mol
Exact Mass346.08
IUPAC Namemethyl (E)-9-(2-bromo-1-ethoxyethoxy)-8-methylnon-7-en-2-ynoate
SMILESCCOC(CBr)OC/C(C)=C/CCCC#CC(=O)OC
InChIInChI=1S/C15H23BrO4/c1-4-19-15(11-16)20-12-13(2)9-7-5-6-8-10-14(17)18-3/h9,15H,4-7,11-12H2,1-3H3/b13-9+
InChIKeyXZJSJXPRMUVCGU-UKTHLTGXSA-N
XLogP3.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}

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Related Compounds

dimethyl nona-2,7-diynedioate
CID 11858703
methyl tetradec-13-en-2,8-diynoate
CID 10944315
methyl 7-oxooct-2-ynoate
CID 10352074
methyl hex-2-enoate;methyl oct-2-ynoate
CID 174923116
zinc methyl 6-iodohex-2-ynoate
CID 18347959
methyl octa-2,7-diynoate
CID 11412468
methyl undeca-2,10-diynoate
CID 125474899
methyl non-2-ynoate;prop-2-enyl 2-(3-methylbutoxy)acetate
CID 175884109
methyl (2E)-2-heptylidenedec-3-ynoate
CID 134980092
methyl (E)-3-methyloct-2-en-4-ynoate
CID 135083767
methyl (7S,9S)-7-hydroxy-9-(methoxymethoxy)dec-2-ynoate
CID 102345308
(Z)-4-(2-bromo-1-ethoxyethoxy)but-2-en-1-ol
CID 10728670

Frequently Asked Questions

What is the IUPAC name of methyl (E)-9-(2-bromo-1-ethoxyethoxy)-8-methylnon-7-en-2-ynoate?
The IUPAC name of methyl (E)-9-(2-bromo-1-ethoxyethoxy)-8-methylnon-7-en-2-ynoate (CID 10914981) is methyl (E)-9-(2-bromo-1-ethoxyethoxy)-8-methylnon-7-en-2-ynoate.
What is the SMILES notation for methyl (E)-9-(2-bromo-1-ethoxyethoxy)-8-methylnon-7-en-2-ynoate?
The canonical SMILES for methyl (E)-9-(2-bromo-1-ethoxyethoxy)-8-methylnon-7-en-2-ynoate is CCOC(CBr)OC/C(C)=C/CCCC#CC(=O)OC.
What is the InChIKey of methyl (E)-9-(2-bromo-1-ethoxyethoxy)-8-methylnon-7-en-2-ynoate?
The InChIKey is XZJSJXPRMUVCGU-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H23BrO4/c1-4-19-15(11-16)20-12-13(2)9-7-5-6-8-10-14(17)18-3/h9,15H,4-7,11-12H2,1-3H3/b13-9+.
What are the key properties of methyl (E)-9-(2-bromo-1-ethoxyethoxy)-8-methylnon-7-en-2-ynoate?
methyl (E)-9-(2-bromo-1-ethoxyethoxy)-8-methylnon-7-en-2-ynoate has a molecular weight of 347.25 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-9-(2-bromo-1-ethoxyethoxy)-8-methylnon-7-en-2-ynoate is sourced from PubChem (CID 10914981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).