ethyl 3-methyl-8-oxoocta-2,4,6-trienoate

C11H14O3 — CID 54250234

IUPACethyl 3-methyl-8-oxoocta-2,4,6-trienoate
SMILESCCOC(=O)C=C(C)C=CC=CC=O
InChIInChI=1S/C11H14O3/c1-3-14-11(13)9-10(2)7-5-4-6-8-12/h4-9H,3H2,1-2H3
InChIKeyQWFVDHNGQOSPJY-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.81
Rot. Bonds5

About ethyl 3-methyl-8-oxoocta-2,4,6-trienoate

ethyl 3-methyl-8-oxoocta-2,4,6-trienoate (PubChem CID 54250234) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is ethyl 3-methyl-8-oxoocta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl 3-methyl-8-oxoocta-2,4,6-trienoate
PubChem CID54250234
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Nameethyl 3-methyl-8-oxoocta-2,4,6-trienoate
SMILESCCOC(=O)C=C(C)C=CC=CC=O
InChIInChI=1S/C11H14O3/c1-3-14-11(13)9-10(2)7-5-4-6-8-12/h4-9H,3H2,1-2H3
InChIKeyQWFVDHNGQOSPJY-UHFFFAOYSA-N
XLogP1.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.81
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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Related Compounds

ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate
CID 135037044
ethyl 5-cyano-3-methylpenta-2,4-dienoate
CID 173426416
ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054
ethyl (2Z,4E,6E,8E)-3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoate
CID 13368540
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl 7-(hydroxymethyl)-3,11-dimethyldodeca-2,4,6,10-tetraenoate
CID 139677992
ethyl (2E,4E,6Z,10E)-7-formyl-3,11,15-trimethylhexadeca-2,4,6,10,14-pentaenoate
CID 139678003
ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate
CID 15397000
ethyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,4,6-trienoate
CID 54191556
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate
CID 131710955
ethyl (2E)-nona-2,4,6,8-tetraenoate
CID 149162972

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-8-oxoocta-2,4,6-trienoate?
The IUPAC name of ethyl 3-methyl-8-oxoocta-2,4,6-trienoate (CID 54250234) is ethyl 3-methyl-8-oxoocta-2,4,6-trienoate.
What is the SMILES notation for ethyl 3-methyl-8-oxoocta-2,4,6-trienoate?
The canonical SMILES for ethyl 3-methyl-8-oxoocta-2,4,6-trienoate is CCOC(=O)C=C(C)C=CC=CC=O.
What is the InChIKey of ethyl 3-methyl-8-oxoocta-2,4,6-trienoate?
The InChIKey is QWFVDHNGQOSPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-14-11(13)9-10(2)7-5-4-6-8-12/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-8-oxoocta-2,4,6-trienoate?
ethyl 3-methyl-8-oxoocta-2,4,6-trienoate has a molecular weight of 194.23 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-8-oxoocta-2,4,6-trienoate is sourced from PubChem (CID 54250234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).