ethyl (E)-3-methyl-4-oxonon-2-enoate

C12H20O3 — CID 154710666

IUPACethyl (E)-3-methyl-4-oxonon-2-enoate
SMILESCCCCCC(=O)/C(C)=C/C(=O)OCC
InChIInChI=1S/C12H20O3/c1-4-6-7-8-11(13)10(3)9-12(14)15-5-2/h9H,4-8H2,1-3H3/b10-9+
InChIKeyGBNKNXPRCWQZES-MDZDMXLPSA-N
MW212.29 g/mol
LogP2.65
Rot. Bonds7

About ethyl (E)-3-methyl-4-oxonon-2-enoate

ethyl (E)-3-methyl-4-oxonon-2-enoate (PubChem CID 154710666) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl (E)-3-methyl-4-oxonon-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-methyl-4-oxonon-2-enoate
PubChem CID154710666
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl (E)-3-methyl-4-oxonon-2-enoate
SMILESCCCCCC(=O)/C(C)=C/C(=O)OCC
InChIInChI=1S/C12H20O3/c1-4-6-7-8-11(13)10(3)9-12(14)15-5-2/h9H,4-8H2,1-3H3/b10-9+
InChIKeyGBNKNXPRCWQZES-MDZDMXLPSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-methyl-4-oxonon-2-enoate?
The IUPAC name of ethyl (E)-3-methyl-4-oxonon-2-enoate (CID 154710666) is ethyl (E)-3-methyl-4-oxonon-2-enoate.
What is the SMILES notation for ethyl (E)-3-methyl-4-oxonon-2-enoate?
The canonical SMILES for ethyl (E)-3-methyl-4-oxonon-2-enoate is CCCCCC(=O)/C(C)=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-methyl-4-oxonon-2-enoate?
The InChIKey is GBNKNXPRCWQZES-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-6-7-8-11(13)10(3)9-12(14)15-5-2/h9H,4-8H2,1-3H3/b10-9+.
What are the key properties of ethyl (E)-3-methyl-4-oxonon-2-enoate?
ethyl (E)-3-methyl-4-oxonon-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-methyl-4-oxonon-2-enoate is sourced from PubChem (CID 154710666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).