ethyl (2E,4E,6E)-9-ethoxy-2,7-dimethyl-8-oxonona-2,4,6-trienoate

C15H22O4 — CID 59386255

IUPACethyl (2E,4E,6E)-9-ethoxy-2,7-dimethyl-8-oxonona-2,4,6-trienoate
SMILESCCOCC(=O)/C(C)=C/C=C/C=C(\C)C(=O)OCC
InChIInChI=1S/C15H22O4/c1-5-18-11-14(16)12(3)9-7-8-10-13(4)15(17)19-6-2/h7-10H,5-6,11H2,1-4H3/b8-7+,12-9+,13-10+
InChIKeyINXCNNXXXOPGSH-AHHMXTSASA-N
MW266.34 g/mol
LogP2.60
Rot. Bonds8

About ethyl (2E,4E,6E)-9-ethoxy-2,7-dimethyl-8-oxonona-2,4,6-trienoate

ethyl (2E,4E,6E)-9-ethoxy-2,7-dimethyl-8-oxonona-2,4,6-trienoate (PubChem CID 59386255) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl (2E,4E,6E)-9-ethoxy-2,7-dimethyl-8-oxonona-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E)-9-ethoxy-2,7-dimethyl-8-oxonona-2,4,6-trienoate
PubChem CID59386255
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Nameethyl (2E,4E,6E)-9-ethoxy-2,7-dimethyl-8-oxonona-2,4,6-trienoate
SMILESCCOCC(=O)/C(C)=C/C=C/C=C(\C)C(=O)OCC
InChIInChI=1S/C15H22O4/c1-5-18-11-14(16)12(3)9-7-8-10-13(4)15(17)19-6-2/h7-10H,5-6,11H2,1-4H3/b8-7+,12-9+,13-10+
InChIKeyINXCNNXXXOPGSH-AHHMXTSASA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E)-9-ethoxy-2,7-dimethyl-8-oxonona-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6E)-9-ethoxy-2,7-dimethyl-8-oxonona-2,4,6-trienoate (CID 59386255) is ethyl (2E,4E,6E)-9-ethoxy-2,7-dimethyl-8-oxonona-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E)-9-ethoxy-2,7-dimethyl-8-oxonona-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E)-9-ethoxy-2,7-dimethyl-8-oxonona-2,4,6-trienoate is CCOCC(=O)/C(C)=C/C=C/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (2E,4E,6E)-9-ethoxy-2,7-dimethyl-8-oxonona-2,4,6-trienoate?
The InChIKey is INXCNNXXXOPGSH-AHHMXTSASA-N. The full InChI is InChI=1S/C15H22O4/c1-5-18-11-14(16)12(3)9-7-8-10-13(4)15(17)19-6-2/h7-10H,5-6,11H2,1-4H3/b8-7+,12-9+,13-10+.
What are the key properties of ethyl (2E,4E,6E)-9-ethoxy-2,7-dimethyl-8-oxonona-2,4,6-trienoate?
ethyl (2E,4E,6E)-9-ethoxy-2,7-dimethyl-8-oxonona-2,4,6-trienoate has a molecular weight of 266.34 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E)-9-ethoxy-2,7-dimethyl-8-oxonona-2,4,6-trienoate is sourced from PubChem (CID 59386255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).