ethyl (E)-8-oxonon-6-enoate

C11H18O3 — CID 46242645

IUPACethyl (E)-8-oxonon-6-enoate
SMILESCCOC(=O)CCCC/C=C/C(C)=O
InChIInChI=1S/C11H18O3/c1-3-14-11(13)9-7-5-4-6-8-10(2)12/h6,8H,3-5,7,9H2,1-2H3/b8-6+
InChIKeyGAJKFXYLUVUAOH-SOFGYWHQSA-N
MW198.26 g/mol
LogP2.26
Rot. Bonds7

About ethyl (E)-8-oxonon-6-enoate

ethyl (E)-8-oxonon-6-enoate (PubChem CID 46242645) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl (E)-8-oxonon-6-enoate.

Molecular Properties

Compound Nameethyl (E)-8-oxonon-6-enoate
PubChem CID46242645
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl (E)-8-oxonon-6-enoate
SMILESCCOC(=O)CCCC/C=C/C(C)=O
InChIInChI=1S/C11H18O3/c1-3-14-11(13)9-7-5-4-6-8-10(2)12/h6,8H,3-5,7,9H2,1-2H3/b8-6+
InChIKeyGAJKFXYLUVUAOH-SOFGYWHQSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.26
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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Related Compounds

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CID 12054554
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CID 145962053
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-8-oxonon-6-enoate?
The IUPAC name of ethyl (E)-8-oxonon-6-enoate (CID 46242645) is ethyl (E)-8-oxonon-6-enoate.
What is the SMILES notation for ethyl (E)-8-oxonon-6-enoate?
The canonical SMILES for ethyl (E)-8-oxonon-6-enoate is CCOC(=O)CCCC/C=C/C(C)=O.
What is the InChIKey of ethyl (E)-8-oxonon-6-enoate?
The InChIKey is GAJKFXYLUVUAOH-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-14-11(13)9-7-5-4-6-8-10(2)12/h6,8H,3-5,7,9H2,1-2H3/b8-6+.
What are the key properties of ethyl (E)-8-oxonon-6-enoate?
ethyl (E)-8-oxonon-6-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-8-oxonon-6-enoate is sourced from PubChem (CID 46242645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).