ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate

C27H40O3 — CID 87625420

IUPACethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC
InChIInChI=1S/C27H40O3/c1-11-29-24(28)16-19(3)14-13-15-20(4)22-17-21(26(5,6)7)18-23(27(8,9)10)25(22)30-12-2/h13-18H,11-12H2,1-10H3/b14-13+,19-16+,20-15+
InChIKeySCSNUXARZTZJSI-KWORTDQBSA-N
MW412.61 g/mol
LogP7.15
Rot. Bonds7

About ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate

ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate (PubChem CID 87625420) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate
PubChem CID87625420
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Nameethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC
InChIInChI=1S/C27H40O3/c1-11-29-24(28)16-19(3)14-13-15-20(4)22-17-21(26(5,6)7)18-23(27(8,9)10)25(22)30-12-2/h13-18H,11-12H2,1-10H3/b14-13+,19-16+,20-15+
InChIKeySCSNUXARZTZJSI-KWORTDQBSA-N
XLogP7.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 57.15
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'}

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Related Compounds

(2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 10432631
7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85060850
ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate
CID 10872705
7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85074545
1,3-ditert-butyl-2-ethoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene
CID 59926362
(E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid
CID 83959280
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
(2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 142517714
(2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 24785449
ethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate
CID 88629687
ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate
CID 82551645

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate (CID 87625420) is ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate is CCOC(=O)/C=C(C)/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC.
What is the InChIKey of ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate?
The InChIKey is SCSNUXARZTZJSI-KWORTDQBSA-N. The full InChI is InChI=1S/C27H40O3/c1-11-29-24(28)16-19(3)14-13-15-20(4)22-17-21(26(5,6)7)18-23(27(8,9)10)25(22)30-12-2/h13-18H,11-12H2,1-10H3/b14-13+,19-16+,20-15+.
What are the key properties of ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate?
ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate has a molecular weight of 412.61 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate is sourced from PubChem (CID 87625420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).