ethyl (E)-2-oxodec-3-enoate

C12H20O3 — CID 42643406

IUPACethyl (E)-2-oxodec-3-enoate
SMILESCCCCCC/C=C/C(=O)C(=O)OCC
InChIInChI=1S/C12H20O3/c1-3-5-6-7-8-9-10-11(13)12(14)15-4-2/h9-10H,3-8H2,1-2H3/b10-9+
InChIKeyRBVLLOIWIUMHRB-MDZDMXLPSA-N
MW212.29 g/mol
LogP2.65
Rot. Bonds8

About ethyl (E)-2-oxodec-3-enoate

ethyl (E)-2-oxodec-3-enoate (PubChem CID 42643406) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl (E)-2-oxodec-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-oxodec-3-enoate
PubChem CID42643406
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl (E)-2-oxodec-3-enoate
SMILESCCCCCC/C=C/C(=O)C(=O)OCC
InChIInChI=1S/C12H20O3/c1-3-5-6-7-8-9-10-11(13)12(14)15-4-2/h9-10H,3-8H2,1-2H3/b10-9+
InChIKeyRBVLLOIWIUMHRB-MDZDMXLPSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-2-oxodec-3-enoate 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 (E)-2-oxodec-3-enoate?
The IUPAC name of ethyl (E)-2-oxodec-3-enoate (CID 42643406) is ethyl (E)-2-oxodec-3-enoate.
What is the SMILES notation for ethyl (E)-2-oxodec-3-enoate?
The canonical SMILES for ethyl (E)-2-oxodec-3-enoate is CCCCCC/C=C/C(=O)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-oxodec-3-enoate?
The InChIKey is RBVLLOIWIUMHRB-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-5-6-7-8-9-10-11(13)12(14)15-4-2/h9-10H,3-8H2,1-2H3/b10-9+.
What are the key properties of ethyl (E)-2-oxodec-3-enoate?
ethyl (E)-2-oxodec-3-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-oxodec-3-enoate is sourced from PubChem (CID 42643406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).