ethyl 3-oxooct-4-ynoate

C10H14O3 — CID 11344379

IUPACethyl 3-oxooct-4-ynoate
SMILESCCCC#CC(=O)CC(=O)OCC
InChIInChI=1S/C10H14O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h3-5,8H2,1-2H3
InChIKeySNGQTRQJVNRPNW-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.31
Rot. Bonds4

About ethyl 3-oxooct-4-ynoate

ethyl 3-oxooct-4-ynoate (PubChem CID 11344379) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 3-oxooct-4-ynoate.

Molecular Properties

Compound Nameethyl 3-oxooct-4-ynoate
PubChem CID11344379
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl 3-oxooct-4-ynoate
SMILESCCCC#CC(=O)CC(=O)OCC
InChIInChI=1S/C10H14O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h3-5,8H2,1-2H3
InChIKeySNGQTRQJVNRPNW-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.31
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_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 3-oxooct-4-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxooct-4-ynoate?
The IUPAC name of ethyl 3-oxooct-4-ynoate (CID 11344379) is ethyl 3-oxooct-4-ynoate.
What is the SMILES notation for ethyl 3-oxooct-4-ynoate?
The canonical SMILES for ethyl 3-oxooct-4-ynoate is CCCC#CC(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-oxooct-4-ynoate?
The InChIKey is SNGQTRQJVNRPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h3-5,8H2,1-2H3.
What are the key properties of ethyl 3-oxooct-4-ynoate?
ethyl 3-oxooct-4-ynoate has a molecular weight of 182.22 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxooct-4-ynoate is sourced from PubChem (CID 11344379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).