ethyl (E)-2-acetylnon-2-en-4-ynoate

C13H18O3 — CID 102313886

IUPACethyl (E)-2-acetylnon-2-en-4-ynoate
SMILESCCCCC#C/C=C(\C(C)=O)C(=O)OCC
InChIInChI=1S/C13H18O3/c1-4-6-7-8-9-10-12(11(3)14)13(15)16-5-2/h10H,4-7H2,1-3H3/b12-10+
InChIKeyIBAGNHBNVILVDH-ZRDIBKRKSA-N
MW222.28 g/mol
LogP2.26
Rot. Bonds5

About ethyl (E)-2-acetylnon-2-en-4-ynoate

ethyl (E)-2-acetylnon-2-en-4-ynoate (PubChem CID 102313886) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl (E)-2-acetylnon-2-en-4-ynoate.

Molecular Properties

Compound Nameethyl (E)-2-acetylnon-2-en-4-ynoate
PubChem CID102313886
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl (E)-2-acetylnon-2-en-4-ynoate
SMILESCCCCC#C/C=C(\C(C)=O)C(=O)OCC
InChIInChI=1S/C13H18O3/c1-4-6-7-8-9-10-12(11(3)14)13(15)16-5-2/h10H,4-7H2,1-3H3/b12-10+
InChIKeyIBAGNHBNVILVDH-ZRDIBKRKSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-acetylnon-2-en-4-ynoate?
The IUPAC name of ethyl (E)-2-acetylnon-2-en-4-ynoate (CID 102313886) is ethyl (E)-2-acetylnon-2-en-4-ynoate.
What is the SMILES notation for ethyl (E)-2-acetylnon-2-en-4-ynoate?
The canonical SMILES for ethyl (E)-2-acetylnon-2-en-4-ynoate is CCCCC#C/C=C(\C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-acetylnon-2-en-4-ynoate?
The InChIKey is IBAGNHBNVILVDH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-6-7-8-9-10-12(11(3)14)13(15)16-5-2/h10H,4-7H2,1-3H3/b12-10+.
What are the key properties of ethyl (E)-2-acetylnon-2-en-4-ynoate?
ethyl (E)-2-acetylnon-2-en-4-ynoate has a molecular weight of 222.28 g/mol, XLogP of 2.26, 5 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-en-4-ynoate is sourced from PubChem (CID 102313886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).