ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate

C17H22O3 — CID 11097751

IUPACethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/CCCOCc1ccccc1
InChIInChI=1S/C17H22O3/c1-2-20-17(18)13-9-4-3-5-10-14-19-15-16-11-7-6-8-12-16/h3-4,6-9,11-13H,2,5,10,14-15H2,1H3/b4-3+,13-9+
InChIKeyWSZZRGIFQMNWBW-GUNLQBCDSA-N
MW274.36 g/mol
LogP3.66
Rot. Bonds9

About ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate

ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate (PubChem CID 11097751) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate
PubChem CID11097751
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nameethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/CCCOCc1ccccc1
InChIInChI=1S/C17H22O3/c1-2-20-17(18)13-9-4-3-5-10-14-19-15-16-11-7-6-8-12-16/h3-4,6-9,11-13H,2,5,10,14-15H2,1H3/b4-3+,13-9+
InChIKeyWSZZRGIFQMNWBW-GUNLQBCDSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.66
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z,4E)-6-phenylmethoxyhexa-2,4-dienoate
CID 11499739
ethyl (2E,4E)-9-[(4-methoxyphenyl)methoxy]nona-2,4-dienoate
CID 72700869
ethyl (2E,4E)-7-phenylhepta-2,4-dienoate
CID 20628704
ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
CID 171060040
ethyl (2E,4E)-4-methyl-10-phenylmethoxydeca-2,4-dienoate
CID 102080513
ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
CID 10084732
methyl (2Z,6E)-10-phenylmethoxydeca-2,6-dienoate
CID 10827220
ethyl 3-[2,2-bis[(3-ethoxy-3-oxoprop-1-enoxy)methyl]-3-(4-phenylmethoxybutoxy)propoxy]prop-2-enoate
CID 131987465
ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate
CID 11140421
ethyl (E)-9-phenylnon-2-enoate
CID 10753852
ethyl deca-2,4-dienoate;ethyl (2E,4Z)-deca-2,4-dienoate
CID 87304480
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate (CID 11097751) is ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate is CCOC(=O)/C=C/C=C/CCCOCc1ccccc1.
What is the InChIKey of ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate?
The InChIKey is WSZZRGIFQMNWBW-GUNLQBCDSA-N. The full InChI is InChI=1S/C17H22O3/c1-2-20-17(18)13-9-4-3-5-10-14-19-15-16-11-7-6-8-12-16/h3-4,6-9,11-13H,2,5,10,14-15H2,1H3/b4-3+,13-9+.
What are the key properties of ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate?
ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate has a molecular weight of 274.36 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate is sourced from PubChem (CID 11097751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).