ethyl (E)-2-acetylnon-2-enoate

C13H22O3 — CID 6509792

IUPACethyl (E)-2-acetylnon-2-enoate
SMILESCCCCCC/C=C(\C(C)=O)C(=O)OCC
InChIInChI=1S/C13H22O3/c1-4-6-7-8-9-10-12(11(3)14)13(15)16-5-2/h10H,4-9H2,1-3H3/b12-10+
InChIKeyKZQPCBQSLCLWQU-ZRDIBKRKSA-N
MW226.32 g/mol
LogP3.04
Rot. Bonds8

About ethyl (E)-2-acetylnon-2-enoate

ethyl (E)-2-acetylnon-2-enoate (PubChem CID 6509792) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl (E)-2-acetylnon-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetylnon-2-enoate
PubChem CID6509792
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl (E)-2-acetylnon-2-enoate
SMILESCCCCCC/C=C(\C(C)=O)C(=O)OCC
InChIInChI=1S/C13H22O3/c1-4-6-7-8-9-10-12(11(3)14)13(15)16-5-2/h10H,4-9H2,1-3H3/b12-10+
InChIKeyKZQPCBQSLCLWQU-ZRDIBKRKSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-acetylnon-2-enoate?
The IUPAC name of ethyl (E)-2-acetylnon-2-enoate (CID 6509792) is ethyl (E)-2-acetylnon-2-enoate.
What is the SMILES notation for ethyl (E)-2-acetylnon-2-enoate?
The canonical SMILES for ethyl (E)-2-acetylnon-2-enoate is CCCCCC/C=C(\C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-acetylnon-2-enoate?
The InChIKey is KZQPCBQSLCLWQU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-6-7-8-9-10-12(11(3)14)13(15)16-5-2/h10H,4-9H2,1-3H3/b12-10+.
What are the key properties of ethyl (E)-2-acetylnon-2-enoate?
ethyl (E)-2-acetylnon-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-acetylnon-2-enoate is sourced from PubChem (CID 6509792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).