ethyl (Z)-6-oxohex-4-en-2-ynoate

C8H8O3 — CID 131242844

IUPACethyl (Z)-6-oxohex-4-en-2-ynoate
SMILESCCOC(=O)C#C/C=C\C=O
InChIInChI=1S/C8H8O3/c1-2-11-8(10)6-4-3-5-7-9/h3,5,7H,2H2,1H3/b5-3-
InChIKeyYPOFUPXGPIRXLP-HYXAFXHYSA-N
MW152.15 g/mol
LogP0.31
Rot. Bonds2

About ethyl (Z)-6-oxohex-4-en-2-ynoate

ethyl (Z)-6-oxohex-4-en-2-ynoate (PubChem CID 131242844) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is ethyl (Z)-6-oxohex-4-en-2-ynoate.

Molecular Properties

Compound Nameethyl (Z)-6-oxohex-4-en-2-ynoate
PubChem CID131242844
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Nameethyl (Z)-6-oxohex-4-en-2-ynoate
SMILESCCOC(=O)C#C/C=C\C=O
InChIInChI=1S/C8H8O3/c1-2-11-8(10)6-4-3-5-7-9/h3,5,7H,2H2,1H3/b5-3-
InChIKeyYPOFUPXGPIRXLP-HYXAFXHYSA-N
XLogP0.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (Z)-6-oxohex-4-en-2-ynoate 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 (E)-non-4-en-2-ynoate
CID 134989580
ethyl (E)-6-acetyloxyhex-4-en-2-ynoate
CID 134977213
ethyl (E)-tridec-4-en-2,6-diynoate
CID 134989248
ethyl 4-formyloxybut-2-ynoate
CID 134897600
4-ethoxy-4-oxobut-2-ynoate
CID 71360575
ethyl (4E)-5,9-dimethyldeca-4,8-dien-2-ynoate
CID 134918377
4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate
CID 132916282
ethyl 4-hydroxy-4-methylpent-2-ynoate
CID 11228926
ethyl (Z)-5-oxopent-3-enoate
CID 89203017
ethyl 5,5-dimethyl-4-oxohex-2-ynoate
CID 71445796
ethyl 3-(1-hydroxycyclobutyl)prop-2-ynoate
CID 15542532
ethyl 3-(4-aminophenyl)prop-2-ynoate
CID 20525747

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-6-oxohex-4-en-2-ynoate?
The IUPAC name of ethyl (Z)-6-oxohex-4-en-2-ynoate (CID 131242844) is ethyl (Z)-6-oxohex-4-en-2-ynoate.
What is the SMILES notation for ethyl (Z)-6-oxohex-4-en-2-ynoate?
The canonical SMILES for ethyl (Z)-6-oxohex-4-en-2-ynoate is CCOC(=O)C#C/C=C\C=O.
What is the InChIKey of ethyl (Z)-6-oxohex-4-en-2-ynoate?
The InChIKey is YPOFUPXGPIRXLP-HYXAFXHYSA-N. The full InChI is InChI=1S/C8H8O3/c1-2-11-8(10)6-4-3-5-7-9/h3,5,7H,2H2,1H3/b5-3-.
What are the key properties of ethyl (Z)-6-oxohex-4-en-2-ynoate?
ethyl (Z)-6-oxohex-4-en-2-ynoate has a molecular weight of 152.15 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-oxohex-4-en-2-ynoate is sourced from PubChem (CID 131242844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).