3-ethoxyhex-5-ene-2,4-dione

C8H12O3 — CID 53423746

IUPAC3-ethoxyhex-5-ene-2,4-dione
SMILESC=CC(=O)C(OCC)C(C)=O
InChIInChI=1S/C8H12O3/c1-4-7(10)8(6(3)9)11-5-2/h4,8H,1,5H2,2-3H3
InChIKeyXJMAKJMSTIUQPW-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.74
Rot. Bonds5

About 3-ethoxyhex-5-ene-2,4-dione

3-ethoxyhex-5-ene-2,4-dione (PubChem CID 53423746) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-ethoxyhex-5-ene-2,4-dione.

Molecular Properties

Compound Name3-ethoxyhex-5-ene-2,4-dione
PubChem CID53423746
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3-ethoxyhex-5-ene-2,4-dione
SMILESC=CC(=O)C(OCC)C(C)=O
InChIInChI=1S/C8H12O3/c1-4-7(10)8(6(3)9)11-5-2/h4,8H,1,5H2,2-3H3
InChIKeyXJMAKJMSTIUQPW-UHFFFAOYSA-N
XLogP0.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Acetylfuran-3-one
CID 18352172
1-Butan-2-yloxybut-3-en-2-one
CID 21020566
4-Methoxypent-1-en-3-one
CID 21881880
4-Ethoxypent-1-en-3-one
CID 22267021
1-Butan-2-yloxybut-3-en-2-one;propane
CID 91217858
2-Ethylfuran-3-one
CID 117821472
2-(1,3-Dioxopent-4-en-2-yloxy)-3-oxopent-4-enal
CID 126483052
(4R)-4-methoxypent-1-en-3-one
CID 126552718
4-(3-Oxopent-4-en-2-yloxy)pent-1-en-3-one
CID 140351782
3-Ethoxy-3-methylhex-5-ene-2,4-dione
CID 141184854
2-Ethoxy-3-oxopent-4-enal
CID 142628482
6-(2-Oxobut-3-enoxy)hex-1-en-3-one
CID 147998253

Frequently Asked Questions

What is the IUPAC name of 3-ethoxyhex-5-ene-2,4-dione?
The IUPAC name of 3-ethoxyhex-5-ene-2,4-dione (CID 53423746) is 3-ethoxyhex-5-ene-2,4-dione.
What is the SMILES notation for 3-ethoxyhex-5-ene-2,4-dione?
The canonical SMILES for 3-ethoxyhex-5-ene-2,4-dione is C=CC(=O)C(OCC)C(C)=O.
What is the InChIKey of 3-ethoxyhex-5-ene-2,4-dione?
The InChIKey is XJMAKJMSTIUQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-7(10)8(6(3)9)11-5-2/h4,8H,1,5H2,2-3H3.
What are the key properties of 3-ethoxyhex-5-ene-2,4-dione?
3-ethoxyhex-5-ene-2,4-dione has a molecular weight of 156.18 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxyhex-5-ene-2,4-dione is sourced from PubChem (CID 53423746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).