ethyl 2-acetyloct-2-en-7-ynoate

C12H16O3 — CID 135009334

IUPACethyl 2-acetyloct-2-en-7-ynoate
SMILESC#CCCCC=C(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H16O3/c1-4-6-7-8-9-11(10(3)13)12(14)15-5-2/h1,9H,5-8H2,2-3H3
InChIKeyLBNNDGMSQOYNPE-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.87
Rot. Bonds6

About ethyl 2-acetyloct-2-en-7-ynoate

ethyl 2-acetyloct-2-en-7-ynoate (PubChem CID 135009334) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 2-acetyloct-2-en-7-ynoate.

Molecular Properties

Compound Nameethyl 2-acetyloct-2-en-7-ynoate
PubChem CID135009334
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl 2-acetyloct-2-en-7-ynoate
SMILESC#CCCCC=C(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H16O3/c1-4-6-7-8-9-11(10(3)13)12(14)15-5-2/h1,9H,5-8H2,2-3H3
InChIKeyLBNNDGMSQOYNPE-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyloct-2-en-7-ynoate?
The IUPAC name of ethyl 2-acetyloct-2-en-7-ynoate (CID 135009334) is ethyl 2-acetyloct-2-en-7-ynoate.
What is the SMILES notation for ethyl 2-acetyloct-2-en-7-ynoate?
The canonical SMILES for ethyl 2-acetyloct-2-en-7-ynoate is C#CCCCC=C(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyloct-2-en-7-ynoate?
The InChIKey is LBNNDGMSQOYNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-6-7-8-9-11(10(3)13)12(14)15-5-2/h1,9H,5-8H2,2-3H3.
What are the key properties of ethyl 2-acetyloct-2-en-7-ynoate?
ethyl 2-acetyloct-2-en-7-ynoate has a molecular weight of 208.26 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyloct-2-en-7-ynoate is sourced from PubChem (CID 135009334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).