ethyl (E)-2-acetyl-4-ethyloct-2-enoate

C14H24O3 — CID 6371646

IUPACethyl (E)-2-acetyl-4-ethyloct-2-enoate
SMILESCCCCC(/C=C(\C(C)=O)C(=O)OCC)CC
InChIInChI=1S/C14H24O3/c1-5-8-9-12(6-2)10-13(11(4)15)14(16)17-7-3/h10,12H,5-9H2,1-4H3/b13-10+
InChIKeyINKBTEAQIGYSOC-JLHYYAGUSA-N
MW240.34 g/mol
LogP3.28
Rot. Bonds8

About ethyl (E)-2-acetyl-4-ethyloct-2-enoate

ethyl (E)-2-acetyl-4-ethyloct-2-enoate (PubChem CID 6371646) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is ethyl (E)-2-acetyl-4-ethyloct-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetyl-4-ethyloct-2-enoate
PubChem CID6371646
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nameethyl (E)-2-acetyl-4-ethyloct-2-enoate
SMILESCCCCC(/C=C(\C(C)=O)C(=O)OCC)CC
InChIInChI=1S/C14H24O3/c1-5-8-9-12(6-2)10-13(11(4)15)14(16)17-7-3/h10,12H,5-9H2,1-4H3/b13-10+
InChIKeyINKBTEAQIGYSOC-JLHYYAGUSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-acetyl-4-ethyloct-2-enoate?
The IUPAC name of ethyl (E)-2-acetyl-4-ethyloct-2-enoate (CID 6371646) is ethyl (E)-2-acetyl-4-ethyloct-2-enoate.
What is the SMILES notation for ethyl (E)-2-acetyl-4-ethyloct-2-enoate?
The canonical SMILES for ethyl (E)-2-acetyl-4-ethyloct-2-enoate is CCCCC(/C=C(\C(C)=O)C(=O)OCC)CC.
What is the InChIKey of ethyl (E)-2-acetyl-4-ethyloct-2-enoate?
The InChIKey is INKBTEAQIGYSOC-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H24O3/c1-5-8-9-12(6-2)10-13(11(4)15)14(16)17-7-3/h10,12H,5-9H2,1-4H3/b13-10+.
What are the key properties of ethyl (E)-2-acetyl-4-ethyloct-2-enoate?
ethyl (E)-2-acetyl-4-ethyloct-2-enoate has a molecular weight of 240.34 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-acetyl-4-ethyloct-2-enoate is sourced from PubChem (CID 6371646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).