ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate

C25H36O3 — CID 10872705

IUPACethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(/C)c1cc(C(C)C)cc(C(C)C)c1OCC
InChIInChI=1S/C25H36O3/c1-9-27-24(26)14-19(7)12-11-13-20(8)23-16-21(17(3)4)15-22(18(5)6)25(23)28-10-2/h11-18H,9-10H2,1-8H3/b12-11+,19-14+,20-13-
InChIKeyAOFYKBPBQVJOBJ-YPILQDMCSA-N
MW384.56 g/mol
LogP6.80
Rot. Bonds9

About ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate

ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate (PubChem CID 10872705) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate
PubChem CID10872705
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Nameethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(/C)c1cc(C(C)C)cc(C(C)C)c1OCC
InChIInChI=1S/C25H36O3/c1-9-27-24(26)14-19(7)12-11-13-20(8)23-16-21(17(3)4)15-22(18(5)6)25(23)28-10-2/h11-18H,9-10H2,1-8H3/b12-11+,19-14+,20-13-
InChIKeyAOFYKBPBQVJOBJ-YPILQDMCSA-N
XLogP6.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate with MolForge

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Related Compounds

ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate
CID 87625420
(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal
CID 142245881
(E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal
CID 177470115
butyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate
CID 54343743
ethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate
CID 88629687
(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enal;(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enenitrile;(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid;2-hexoxy-1-[(2Z,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)benzene;(E)-3-methylpent-3-enal
CID 162218547
ethyl (2E,4E,6Z)-7-(3,7-dimethylnaphthalen-2-yl)-3-methylocta-2,4,6-trienoate
CID 88630108
(2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
CID 59076822
(Z)-3-[2-methoxy-3,5-di(propan-2-yl)phenyl]but-2-enal
CID 11139861
7-[2-(2,2-difluoroethoxy)-3-propan-2-yl-5-pyridin-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
CID 85041146
ethyl (2E,4E,6E)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylocta-2,4,6-trienoate
CID 10852751
5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid
CID 85040824

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate (CID 10872705) is ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate is CCOC(=O)/C=C(C)/C=C/C=C(/C)c1cc(C(C)C)cc(C(C)C)c1OCC.
What is the InChIKey of ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate?
The InChIKey is AOFYKBPBQVJOBJ-YPILQDMCSA-N. The full InChI is InChI=1S/C25H36O3/c1-9-27-24(26)14-19(7)12-11-13-20(8)23-16-21(17(3)4)15-22(18(5)6)25(23)28-10-2/h11-18H,9-10H2,1-8H3/b12-11+,19-14+,20-13-.
What are the key properties of ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate?
ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate has a molecular weight of 384.56 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate is sourced from PubChem (CID 10872705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).