methyl 6-ethyl-4-oxooct-2-ynoate

C11H16O3 — CID 15283523

IUPACmethyl 6-ethyl-4-oxooct-2-ynoate
SMILESCCC(CC)CC(=O)C#CC(=O)OC
InChIInChI=1S/C11H16O3/c1-4-9(5-2)8-10(12)6-7-11(13)14-3/h9H,4-5,8H2,1-3H3
InChIKeyHTKITAGAGQHZGR-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.56
Rot. Bonds4

About methyl 6-ethyl-4-oxooct-2-ynoate

methyl 6-ethyl-4-oxooct-2-ynoate (PubChem CID 15283523) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 6-ethyl-4-oxooct-2-ynoate.

Molecular Properties

Compound Namemethyl 6-ethyl-4-oxooct-2-ynoate
PubChem CID15283523
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 6-ethyl-4-oxooct-2-ynoate
SMILESCCC(CC)CC(=O)C#CC(=O)OC
InChIInChI=1S/C11H16O3/c1-4-9(5-2)8-10(12)6-7-11(13)14-3/h9H,4-5,8H2,1-3H3
InChIKeyHTKITAGAGQHZGR-UHFFFAOYSA-N
XLogP1.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-ethyl-4-oxooct-2-ynoate?
The IUPAC name of methyl 6-ethyl-4-oxooct-2-ynoate (CID 15283523) is methyl 6-ethyl-4-oxooct-2-ynoate.
What is the SMILES notation for methyl 6-ethyl-4-oxooct-2-ynoate?
The canonical SMILES for methyl 6-ethyl-4-oxooct-2-ynoate is CCC(CC)CC(=O)C#CC(=O)OC.
What is the InChIKey of methyl 6-ethyl-4-oxooct-2-ynoate?
The InChIKey is HTKITAGAGQHZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-9(5-2)8-10(12)6-7-11(13)14-3/h9H,4-5,8H2,1-3H3.
What are the key properties of methyl 6-ethyl-4-oxooct-2-ynoate?
methyl 6-ethyl-4-oxooct-2-ynoate has a molecular weight of 196.25 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethyl-4-oxooct-2-ynoate is sourced from PubChem (CID 15283523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).