ethyl (E)-6-acetyloxyhex-4-en-2-ynoate

C10H12O4 — CID 134977213

IUPACethyl (E)-6-acetyloxyhex-4-en-2-ynoate
SMILESCCOC(=O)C#C/C=C/COC(C)=O
InChIInChI=1S/C10H12O4/c1-3-13-10(12)7-5-4-6-8-14-9(2)11/h4,6H,3,8H2,1-2H3/b6-4+
InChIKeyLDWMVGHCBTZKEB-GQCTYLIASA-N
MW196.20 g/mol
LogP0.67
Rot. Bonds3

About ethyl (E)-6-acetyloxyhex-4-en-2-ynoate

ethyl (E)-6-acetyloxyhex-4-en-2-ynoate (PubChem CID 134977213) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is ethyl (E)-6-acetyloxyhex-4-en-2-ynoate.

Molecular Properties

Compound Nameethyl (E)-6-acetyloxyhex-4-en-2-ynoate
PubChem CID134977213
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Nameethyl (E)-6-acetyloxyhex-4-en-2-ynoate
SMILESCCOC(=O)C#C/C=C/COC(C)=O
InChIInChI=1S/C10H12O4/c1-3-13-10(12)7-5-4-6-8-14-9(2)11/h4,6H,3,8H2,1-2H3/b6-4+
InChIKeyLDWMVGHCBTZKEB-GQCTYLIASA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-non-4-en-2-ynoate
CID 134989580
ethyl (Z)-6-oxohex-4-en-2-ynoate
CID 131242844
dec-2-en-4,6-diynyl acetate
CID 78385189
[(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate
CID 11127322
ethyl (E)-tridec-4-en-2,6-diynoate
CID 134989248
pentadeca-2,8,10-trien-4,6-diynyl acetate
CID 162933656
4-ethoxypenta-2,4-dienyl acetate
CID 123296017
ethyl (4E)-5,9-dimethyldeca-4,8-dien-2-ynoate
CID 134918377
carbon dioxide;ethyl acetate
CID 86667926
[(2E)-6-(phenylmethoxymethyl)hepta-2,6-dien-4-ynyl] acetate
CID 102434981
ethyl acetate;trihydrochloride
CID 141039771
ethyl acetate;hydroiodide
CID 159926796

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-acetyloxyhex-4-en-2-ynoate?
The IUPAC name of ethyl (E)-6-acetyloxyhex-4-en-2-ynoate (CID 134977213) is ethyl (E)-6-acetyloxyhex-4-en-2-ynoate.
What is the SMILES notation for ethyl (E)-6-acetyloxyhex-4-en-2-ynoate?
The canonical SMILES for ethyl (E)-6-acetyloxyhex-4-en-2-ynoate is CCOC(=O)C#C/C=C/COC(C)=O.
What is the InChIKey of ethyl (E)-6-acetyloxyhex-4-en-2-ynoate?
The InChIKey is LDWMVGHCBTZKEB-GQCTYLIASA-N. The full InChI is InChI=1S/C10H12O4/c1-3-13-10(12)7-5-4-6-8-14-9(2)11/h4,6H,3,8H2,1-2H3/b6-4+.
What are the key properties of ethyl (E)-6-acetyloxyhex-4-en-2-ynoate?
ethyl (E)-6-acetyloxyhex-4-en-2-ynoate has a molecular weight of 196.20 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-acetyloxyhex-4-en-2-ynoate is sourced from PubChem (CID 134977213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).