ethyl (2E)-2-(2-oxopropylidene)hexanoate

C11H18O3 — CID 154711060

IUPACethyl (2E)-2-(2-oxopropylidene)hexanoate
SMILESCCCC/C(=C\C(C)=O)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-4-6-7-10(8-9(3)12)11(13)14-5-2/h8H,4-7H2,1-3H3/b10-8+
InChIKeyLMIYHDCOARGQBC-CSKARUKUSA-N
MW198.26 g/mol
LogP2.26
Rot. Bonds6

About ethyl (2E)-2-(2-oxopropylidene)hexanoate

ethyl (2E)-2-(2-oxopropylidene)hexanoate (PubChem CID 154711060) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl (2E)-2-(2-oxopropylidene)hexanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-oxopropylidene)hexanoate
PubChem CID154711060
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl (2E)-2-(2-oxopropylidene)hexanoate
SMILESCCCC/C(=C\C(C)=O)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-4-6-7-10(8-9(3)12)11(13)14-5-2/h8H,4-7H2,1-3H3/b10-8+
InChIKeyLMIYHDCOARGQBC-CSKARUKUSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2-(2-oxopropylidene)hexanoate 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

2-Hexenyl hexanoate, (2E)-
CID 5352973
Geranyl valerate
CID 5365850
Geranyl hexanoate
CID 5365992
Neryl valerate
CID 6436375
Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-
CID 12571389
Tuberatolide A
CID 50993673
Yezoquinolide
CID 51003543
3-Butyl-4-methyl-furan-2(5h)-one
CID 14616858
Methyl cyclopent-1-ene-1-carboxylate
CID 549129
2-Crotonyloxymethyl-2-cyclohexenone
CID 6439061
(5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate
CID 10397387
16-Oxosarcoglaucol Acetate
CID 11384096

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2-oxopropylidene)hexanoate?
The IUPAC name of ethyl (2E)-2-(2-oxopropylidene)hexanoate (CID 154711060) is ethyl (2E)-2-(2-oxopropylidene)hexanoate.
What is the SMILES notation for ethyl (2E)-2-(2-oxopropylidene)hexanoate?
The canonical SMILES for ethyl (2E)-2-(2-oxopropylidene)hexanoate is CCCC/C(=C\C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-(2-oxopropylidene)hexanoate?
The InChIKey is LMIYHDCOARGQBC-CSKARUKUSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-6-7-10(8-9(3)12)11(13)14-5-2/h8H,4-7H2,1-3H3/b10-8+.
What are the key properties of ethyl (2E)-2-(2-oxopropylidene)hexanoate?
ethyl (2E)-2-(2-oxopropylidene)hexanoate has a molecular weight of 198.26 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2-oxopropylidene)hexanoate is sourced from PubChem (CID 154711060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).