ethyl (E)-5,5-dimethyl-6-oxooct-2-enoate

C12H20O3 — CID 12023263

IUPACethyl (E)-5,5-dimethyl-6-oxooct-2-enoate
SMILESCCOC(=O)/C=C/CC(C)(C)C(=O)CC
InChIInChI=1S/C12H20O3/c1-5-10(13)12(3,4)9-7-8-11(14)15-6-2/h7-8H,5-6,9H2,1-4H3/b8-7+
InChIKeyCJROXWHWRWGGQN-BQYQJAHWSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds6

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

ethyl (E)-5,5-dimethyl-6-oxooct-2-enoate (PubChem CID 12023263) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl (E)-5,5-dimethyl-6-oxooct-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5,5-dimethyl-6-oxooct-2-enoate
PubChem CID12023263
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl (E)-5,5-dimethyl-6-oxooct-2-enoate
SMILESCCOC(=O)/C=C/CC(C)(C)C(=O)CC
InChIInChI=1S/C12H20O3/c1-5-10(13)12(3,4)9-7-8-11(14)15-6-2/h7-8H,5-6,9H2,1-4H3/b8-7+
InChIKeyCJROXWHWRWGGQN-BQYQJAHWSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.50
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-dimethyl-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

Related Compounds

ethyl (2E)-5,9-dimethyldeca-2,8-dienoate
CID 11075065
[(E,2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl] acetate
CID 93483123
[(1S,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] acetate
CID 162817340
ethyl (2E,7E)-10-methyl-9-oxoundeca-2,7,10-trienoate
CID 24867777
1-(2,6,6-Trimethyl-4-oxocyclohex-2-enyl)buten-3-yl acetate
CID 6365974
ethyl (E)-5,5-dimethyl-6-oxohept-2-enoate
CID 11310128
ethyl (E)-5,5,7-trimethyl-6-oxooct-2-enoate
CID 12023264
ethyl (E)-3-methyl-4-oxohept-2-enoate
CID 15717589
ethyl (E)-4-acetyl-5-oxohex-2-enoate
CID 101775283
ethyl (E)-4-ethyloct-2-enoate
CID 10608029
ethyl (E)-6-oxohept-2-enoate
CID 14143757
ethyl (E)-5,5-dimethylhex-2-enoate
CID 15327466

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5,5-dimethyl-6-oxooct-2-enoate?
The IUPAC name of ethyl (E)-5,5-dimethyl-6-oxooct-2-enoate (CID 12023263) is ethyl (E)-5,5-dimethyl-6-oxooct-2-enoate.
What is the SMILES notation for ethyl (E)-5,5-dimethyl-6-oxooct-2-enoate?
The canonical SMILES for ethyl (E)-5,5-dimethyl-6-oxooct-2-enoate is CCOC(=O)/C=C/CC(C)(C)C(=O)CC.
What is the InChIKey of ethyl (E)-5,5-dimethyl-6-oxooct-2-enoate?
The InChIKey is CJROXWHWRWGGQN-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-10(13)12(3,4)9-7-8-11(14)15-6-2/h7-8H,5-6,9H2,1-4H3/b8-7+.
What are the key properties of ethyl (E)-5,5-dimethyl-6-oxooct-2-enoate?
ethyl (E)-5,5-dimethyl-6-oxooct-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 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-dimethyl-6-oxooct-2-enoate is sourced from PubChem (CID 12023263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).