ethyl (2E,4E,6E)-3,7-dimethyl-8-oxoocta-2,4,6-trienoate

C12H16O3 — CID 12875232

IUPACethyl (2E,4E,6E)-3,7-dimethyl-8-oxoocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(\C)C=O
InChIInChI=1S/C12H16O3/c1-4-15-12(14)8-10(2)6-5-7-11(3)9-13/h5-9H,4H2,1-3H3/b6-5+,10-8+,11-7+
InChIKeySAOXOQSSGYAUMP-DDUXJWAXSA-N
MW208.26 g/mol
LogP2.20
Rot. Bonds5

About ethyl (2E,4E,6E)-3,7-dimethyl-8-oxoocta-2,4,6-trienoate

ethyl (2E,4E,6E)-3,7-dimethyl-8-oxoocta-2,4,6-trienoate (PubChem CID 12875232) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl (2E,4E,6E)-3,7-dimethyl-8-oxoocta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E)-3,7-dimethyl-8-oxoocta-2,4,6-trienoate
PubChem CID12875232
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl (2E,4E,6E)-3,7-dimethyl-8-oxoocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(\C)C=O
InChIInChI=1S/C12H16O3/c1-4-15-12(14)8-10(2)6-5-7-11(3)9-13/h5-9H,4H2,1-3H3/b6-5+,10-8+,11-7+
InChIKeySAOXOQSSGYAUMP-DDUXJWAXSA-N
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-3,7-dimethyl-8-oxoocta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6E)-3,7-dimethyl-8-oxoocta-2,4,6-trienoate (CID 12875232) is ethyl (2E,4E,6E)-3,7-dimethyl-8-oxoocta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E)-3,7-dimethyl-8-oxoocta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E)-3,7-dimethyl-8-oxoocta-2,4,6-trienoate is CCOC(=O)/C=C(C)/C=C/C=C(\C)C=O.
What is the InChIKey of ethyl (2E,4E,6E)-3,7-dimethyl-8-oxoocta-2,4,6-trienoate?
The InChIKey is SAOXOQSSGYAUMP-DDUXJWAXSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-15-12(14)8-10(2)6-5-7-11(3)9-13/h5-9H,4H2,1-3H3/b6-5+,10-8+,11-7+.
What are the key properties of ethyl (2E,4E,6E)-3,7-dimethyl-8-oxoocta-2,4,6-trienoate?
ethyl (2E,4E,6E)-3,7-dimethyl-8-oxoocta-2,4,6-trienoate has a molecular weight of 208.26 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E)-3,7-dimethyl-8-oxoocta-2,4,6-trienoate is sourced from PubChem (CID 12875232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).