(2E)-2-(ethoxymethylidene)-3-oxobutanal

C7H10O3 — CID 12792808

IUPAC(2E)-2-(ethoxymethylidene)-3-oxobutanal
SMILESCCO/C=C(\C=O)C(C)=O
InChIInChI=1S/C7H10O3/c1-3-10-5-7(4-8)6(2)9/h4-5H,3H2,1-2H3/b7-5+
InChIKeyROLFQUJMAGTSOX-FNORWQNLSA-N
MW142.15 g/mol
LogP0.69
Rot. Bonds4

About (2E)-2-(ethoxymethylidene)-3-oxobutanal

(2E)-2-(ethoxymethylidene)-3-oxobutanal (PubChem CID 12792808) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (2E)-2-(ethoxymethylidene)-3-oxobutanal.

Molecular Properties

Compound Name(2E)-2-(ethoxymethylidene)-3-oxobutanal
PubChem CID12792808
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(2E)-2-(ethoxymethylidene)-3-oxobutanal
SMILESCCO/C=C(\C=O)C(C)=O
InChIInChI=1S/C7H10O3/c1-3-10-5-7(4-8)6(2)9/h4-5H,3H2,1-2H3/b7-5+
InChIKeyROLFQUJMAGTSOX-FNORWQNLSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(ethoxymethylidene)-3-oxobutanal?
The IUPAC name of (2E)-2-(ethoxymethylidene)-3-oxobutanal (CID 12792808) is (2E)-2-(ethoxymethylidene)-3-oxobutanal.
What is the SMILES notation for (2E)-2-(ethoxymethylidene)-3-oxobutanal?
The canonical SMILES for (2E)-2-(ethoxymethylidene)-3-oxobutanal is CCO/C=C(\C=O)C(C)=O.
What is the InChIKey of (2E)-2-(ethoxymethylidene)-3-oxobutanal?
The InChIKey is ROLFQUJMAGTSOX-FNORWQNLSA-N. The full InChI is InChI=1S/C7H10O3/c1-3-10-5-7(4-8)6(2)9/h4-5H,3H2,1-2H3/b7-5+.
What are the key properties of (2E)-2-(ethoxymethylidene)-3-oxobutanal?
(2E)-2-(ethoxymethylidene)-3-oxobutanal has a molecular weight of 142.15 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(ethoxymethylidene)-3-oxobutanal is sourced from PubChem (CID 12792808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).