ethyl (E)-5,5,7-trimethyl-6-oxooct-2-enoate

C13H22O3 — CID 12023264

IUPACethyl (E)-5,5,7-trimethyl-6-oxooct-2-enoate
SMILESCCOC(=O)/C=C/CC(C)(C)C(=O)C(C)C
InChIInChI=1S/C13H22O3/c1-6-16-11(14)8-7-9-13(4,5)12(15)10(2)3/h7-8,10H,6,9H2,1-5H3/b8-7+
InChIKeyXRKUEJOTDHVBJO-BQYQJAHWSA-N
MW226.32 g/mol
LogP2.75
Rot. Bonds6

About ethyl (E)-5,5,7-trimethyl-6-oxooct-2-enoate

ethyl (E)-5,5,7-trimethyl-6-oxooct-2-enoate (PubChem CID 12023264) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl (E)-5,5,7-trimethyl-6-oxooct-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5,5,7-trimethyl-6-oxooct-2-enoate
PubChem CID12023264
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl (E)-5,5,7-trimethyl-6-oxooct-2-enoate
SMILESCCOC(=O)/C=C/CC(C)(C)C(=O)C(C)C
InChIInChI=1S/C13H22O3/c1-6-16-11(14)8-7-9-13(4,5)12(15)10(2)3/h7-8,10H,6,9H2,1-5H3/b8-7+
InChIKeyXRKUEJOTDHVBJO-BQYQJAHWSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-5,5,7-trimethyl-6-oxooct-2-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)-5,5,7-trimethyl-6-oxooct-2-enoate?
The IUPAC name of ethyl (E)-5,5,7-trimethyl-6-oxooct-2-enoate (CID 12023264) is ethyl (E)-5,5,7-trimethyl-6-oxooct-2-enoate.
What is the SMILES notation for ethyl (E)-5,5,7-trimethyl-6-oxooct-2-enoate?
The canonical SMILES for ethyl (E)-5,5,7-trimethyl-6-oxooct-2-enoate is CCOC(=O)/C=C/CC(C)(C)C(=O)C(C)C.
What is the InChIKey of ethyl (E)-5,5,7-trimethyl-6-oxooct-2-enoate?
The InChIKey is XRKUEJOTDHVBJO-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-16-11(14)8-7-9-13(4,5)12(15)10(2)3/h7-8,10H,6,9H2,1-5H3/b8-7+.
What are the key properties of ethyl (E)-5,5,7-trimethyl-6-oxooct-2-enoate?
ethyl (E)-5,5,7-trimethyl-6-oxooct-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5,5,7-trimethyl-6-oxooct-2-enoate is sourced from PubChem (CID 12023264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).