ethyl (2E,4E)-3-ethoxy-6-methylhepta-2,4,6-trienoate

C12H18O3 — CID 12045875

IUPACethyl (2E,4E)-3-ethoxy-6-methylhepta-2,4,6-trienoate
SMILESC=C(C)/C=C/C(=C\C(=O)OCC)OCC
InChIInChI=1S/C12H18O3/c1-5-14-11(8-7-10(3)4)9-12(13)15-6-2/h7-9H,3,5-6H2,1-2,4H3/b8-7+,11-9+
InChIKeyVKLHAJIIVNLUID-MFDVASPDSA-N
MW210.27 g/mol
LogP2.60
Rot. Bonds6

About ethyl (2E,4E)-3-ethoxy-6-methylhepta-2,4,6-trienoate

ethyl (2E,4E)-3-ethoxy-6-methylhepta-2,4,6-trienoate (PubChem CID 12045875) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl (2E,4E)-3-ethoxy-6-methylhepta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-3-ethoxy-6-methylhepta-2,4,6-trienoate
PubChem CID12045875
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl (2E,4E)-3-ethoxy-6-methylhepta-2,4,6-trienoate
SMILESC=C(C)/C=C/C(=C\C(=O)OCC)OCC
InChIInChI=1S/C12H18O3/c1-5-14-11(8-7-10(3)4)9-12(13)15-6-2/h7-9H,3,5-6H2,1-2,4H3/b8-7+,11-9+
InChIKeyVKLHAJIIVNLUID-MFDVASPDSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Mesitene lactone
CID 12662
Ethyl 2,4,7-decatrienoate
CID 3018771
2H-Pyran-2-one, 4-methyl-6-(1-methylethyl)-
CID 162589
ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 76918
Piperitanate
CID 54275943
Nectriapyrone
CID 5358550
8-Ocimenyl acetate, (3Z,6E)-
CID 21967387
Kava
CID 5281052
Placidene C
CID 11481458
Nigerapyrone D
CID 53483953
Nigerapyrone E
CID 53483954
Nigerapyrone C
CID 53493728

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-3-ethoxy-6-methylhepta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E)-3-ethoxy-6-methylhepta-2,4,6-trienoate (CID 12045875) is ethyl (2E,4E)-3-ethoxy-6-methylhepta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E)-3-ethoxy-6-methylhepta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E)-3-ethoxy-6-methylhepta-2,4,6-trienoate is C=C(C)/C=C/C(=C\C(=O)OCC)OCC.
What is the InChIKey of ethyl (2E,4E)-3-ethoxy-6-methylhepta-2,4,6-trienoate?
The InChIKey is VKLHAJIIVNLUID-MFDVASPDSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-14-11(8-7-10(3)4)9-12(13)15-6-2/h7-9H,3,5-6H2,1-2,4H3/b8-7+,11-9+.
What are the key properties of ethyl (2E,4E)-3-ethoxy-6-methylhepta-2,4,6-trienoate?
ethyl (2E,4E)-3-ethoxy-6-methylhepta-2,4,6-trienoate has a molecular weight of 210.27 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-3-ethoxy-6-methylhepta-2,4,6-trienoate is sourced from PubChem (CID 12045875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).