methyl (E)-8-oxo-8-phenyloct-6-en-2-ynoate

C15H14O3 — CID 102081556

IUPACmethyl (E)-8-oxo-8-phenyloct-6-en-2-ynoate
SMILESCOC(=O)C#CCC/C=C/C(=O)c1ccccc1
InChIInChI=1S/C15H14O3/c1-18-15(17)12-8-3-2-7-11-14(16)13-9-5-4-6-10-13/h4-7,9-11H,2-3H2,1H3/b11-7+
InChIKeyGETXMXGDQSWZKW-YRNVUSSQSA-N
MW242.27 g/mol
LogP2.38
Rot. Bonds4

About methyl (E)-8-oxo-8-phenyloct-6-en-2-ynoate

methyl (E)-8-oxo-8-phenyloct-6-en-2-ynoate (PubChem CID 102081556) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl (E)-8-oxo-8-phenyloct-6-en-2-ynoate.

Molecular Properties

Compound Namemethyl (E)-8-oxo-8-phenyloct-6-en-2-ynoate
PubChem CID102081556
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Namemethyl (E)-8-oxo-8-phenyloct-6-en-2-ynoate
SMILESCOC(=O)C#CCC/C=C/C(=O)c1ccccc1
InChIInChI=1S/C15H14O3/c1-18-15(17)12-8-3-2-7-11-14(16)13-9-5-4-6-10-13/h4-7,9-11H,2-3H2,1H3/b11-7+
InChIKeyGETXMXGDQSWZKW-YRNVUSSQSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-phenylpent-2-en-1-one
CID 91998885
(E)-8-oxo-8-phenyloct-6-enenitrile
CID 11321833
(2E)-1-phenylhepta-2,6-dien-1-one
CID 12950359
(E)-8-(4-methylphenyl)-1-phenyloct-2-en-7-yn-1-one
CID 135078979
(E)-8-(4-acetylphenyl)-1-phenyloct-2-en-7-yn-1-one
CID 135079243
[(Z)-7-oxo-7-phenylhept-5-enyl] acetate
CID 101049476
6,6-diethoxy-1-phenylhex-2-en-1-one
CID 154199193
8-hydroxy-1-phenyloct-2-en-1-one
CID 86086024
methyl 7-(benzenesulfonyl)hept-2-ynoate
CID 71392401
(E)-7-hydroxy-1,7-diphenyloct-2-en-1-one
CID 138977313
(E)-5-[(2R,3R)-3-methyloxiran-2-yl]-1-phenylpent-2-en-1-one
CID 101403623
methyl 2-methoxy-6-oxo-6-phenylhexa-2,4-dienoate
CID 71333234

Frequently Asked Questions

What is the IUPAC name of methyl (E)-8-oxo-8-phenyloct-6-en-2-ynoate?
The IUPAC name of methyl (E)-8-oxo-8-phenyloct-6-en-2-ynoate (CID 102081556) is methyl (E)-8-oxo-8-phenyloct-6-en-2-ynoate.
What is the SMILES notation for methyl (E)-8-oxo-8-phenyloct-6-en-2-ynoate?
The canonical SMILES for methyl (E)-8-oxo-8-phenyloct-6-en-2-ynoate is COC(=O)C#CCC/C=C/C(=O)c1ccccc1.
What is the InChIKey of methyl (E)-8-oxo-8-phenyloct-6-en-2-ynoate?
The InChIKey is GETXMXGDQSWZKW-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H14O3/c1-18-15(17)12-8-3-2-7-11-14(16)13-9-5-4-6-10-13/h4-7,9-11H,2-3H2,1H3/b11-7+.
What are the key properties of methyl (E)-8-oxo-8-phenyloct-6-en-2-ynoate?
methyl (E)-8-oxo-8-phenyloct-6-en-2-ynoate has a molecular weight of 242.27 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-8-oxo-8-phenyloct-6-en-2-ynoate is sourced from PubChem (CID 102081556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).