ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate

C17H22O3 — CID 10084732

IUPACethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
SMILESCCOC(=O)/C=C/CC/C=C\COCc1ccccc1
InChIInChI=1S/C17H22O3/c1-2-20-17(18)13-9-4-3-5-10-14-19-15-16-11-7-6-8-12-16/h5-13H,2-4,14-15H2,1H3/b10-5-,13-9+
InChIKeyFMIDNSYAPGWRJB-GXCNYSEGSA-N
MW274.36 g/mol
LogP3.66
Rot. Bonds9

About ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate

ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate (PubChem CID 10084732) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
PubChem CID10084732
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nameethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
SMILESCCOC(=O)/C=C/CC/C=C\COCc1ccccc1
InChIInChI=1S/C17H22O3/c1-2-20-17(18)13-9-4-3-5-10-14-19-15-16-11-7-6-8-12-16/h5-13H,2-4,14-15H2,1H3/b10-5-,13-9+
InChIKeyFMIDNSYAPGWRJB-GXCNYSEGSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z,4E)-6-phenylmethoxyhexa-2,4-dienoate
CID 11499739
ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
CID 171060040
ethyl 2-oxo-5-phenylmethoxypent-3-enoate
CID 71345997
benzyl hex-2-enoate
CID 3828590
ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate
CID 11097751
methyl (2Z,6E)-10-phenylmethoxydeca-2,6-dienoate
CID 10827220
ethyl (E)-9-phenylnon-2-enoate
CID 10753852
ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate
CID 11140421
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (E)-4-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate
CID 168818022
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
ethyl (E)-4-[3-[3-(phenylmethoxycarbonylamino)propoxy]propoxy]but-2-enoate
CID 167464478

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate?
The IUPAC name of ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate (CID 10084732) is ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate.
What is the SMILES notation for ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate?
The canonical SMILES for ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate is CCOC(=O)/C=C/CC/C=C\COCc1ccccc1.
What is the InChIKey of ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate?
The InChIKey is FMIDNSYAPGWRJB-GXCNYSEGSA-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/h5-13H,2-4,14-15H2,1H3/b10-5-,13-9+.
What are the key properties of ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate?
ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-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,6Z)-8-phenylmethoxyocta-2,6-dienoate is sourced from PubChem (CID 10084732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).