2-ethoxy-3-oxopent-4-enal

C7H10O3 — CID 142628482

IUPAC2-ethoxy-3-oxopent-4-enal
SMILESC=CC(=O)C(C=O)OCC
InChIInChI=1S/C7H10O3/c1-3-6(9)7(5-8)10-4-2/h3,5,7H,1,4H2,2H3
InChIKeyLUTWEPKWHIKBBS-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.35
Rot. Bonds5

About 2-ethoxy-3-oxopent-4-enal

2-ethoxy-3-oxopent-4-enal (PubChem CID 142628482) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 2-ethoxy-3-oxopent-4-enal.

Molecular Properties

Compound Name2-ethoxy-3-oxopent-4-enal
PubChem CID142628482
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name2-ethoxy-3-oxopent-4-enal
SMILESC=CC(=O)C(C=O)OCC
InChIInChI=1S/C7H10O3/c1-3-6(9)7(5-8)10-4-2/h3,5,7H,1,4H2,2H3
InChIKeyLUTWEPKWHIKBBS-UHFFFAOYSA-N
XLogP0.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethoxy methylideneacetylacetone
CID 53423746
3-Oxofuran-2-carbaldehyde
CID 87574666
4-Methoxypent-1-en-3-one
CID 21881880
4-Ethoxypent-1-en-3-one
CID 22267021
2-Methoxypent-4-enal
CID 88612662
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
2-(2-Oxobut-3-enoxy)acetaldehyde
CID 57605222
1-(Propan-2-yloxy)but-3-en-2-one
CID 105110955
4-Methoxyhex-1-en-3-one
CID 116707317
4-Ethoxyhex-1-en-3-one
CID 116707626

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-oxopent-4-enal?
The IUPAC name of 2-ethoxy-3-oxopent-4-enal (CID 142628482) is 2-ethoxy-3-oxopent-4-enal.
What is the SMILES notation for 2-ethoxy-3-oxopent-4-enal?
The canonical SMILES for 2-ethoxy-3-oxopent-4-enal is C=CC(=O)C(C=O)OCC.
What is the InChIKey of 2-ethoxy-3-oxopent-4-enal?
The InChIKey is LUTWEPKWHIKBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-3-6(9)7(5-8)10-4-2/h3,5,7H,1,4H2,2H3.
What are the key properties of 2-ethoxy-3-oxopent-4-enal?
2-ethoxy-3-oxopent-4-enal has a molecular weight of 142.15 g/mol, XLogP of 0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-oxopent-4-enal is sourced from PubChem (CID 142628482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).