(E)-4-ethoxy-3-methylbut-2-enal

C7H12O2 — CID 21452820

IUPAC(E)-4-ethoxy-3-methylbut-2-enal
SMILESCCOC/C(C)=C/C=O
InChIInChI=1S/C7H12O2/c1-3-9-6-7(2)4-5-8/h4-5H,3,6H2,1-2H3/b7-4+
InChIKeyXPTDLZQGYHBHGI-QPJJXVBHSA-N
MW128.17 g/mol
LogP1.17
Rot. Bonds4

About (E)-4-ethoxy-3-methylbut-2-enal

(E)-4-ethoxy-3-methylbut-2-enal (PubChem CID 21452820) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (E)-4-ethoxy-3-methylbut-2-enal.

Molecular Properties

Compound Name(E)-4-ethoxy-3-methylbut-2-enal
PubChem CID21452820
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(E)-4-ethoxy-3-methylbut-2-enal
SMILESCCOC/C(C)=C/C=O
InChIInChI=1S/C7H12O2/c1-3-9-6-7(2)4-5-8/h4-5H,3,6H2,1-2H3/b7-4+
InChIKeyXPTDLZQGYHBHGI-QPJJXVBHSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-ethoxy-3-methylbut-2-enal?
The IUPAC name of (E)-4-ethoxy-3-methylbut-2-enal (CID 21452820) is (E)-4-ethoxy-3-methylbut-2-enal.
What is the SMILES notation for (E)-4-ethoxy-3-methylbut-2-enal?
The canonical SMILES for (E)-4-ethoxy-3-methylbut-2-enal is CCOC/C(C)=C/C=O.
What is the InChIKey of (E)-4-ethoxy-3-methylbut-2-enal?
The InChIKey is XPTDLZQGYHBHGI-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-9-6-7(2)4-5-8/h4-5H,3,6H2,1-2H3/b7-4+.
What are the key properties of (E)-4-ethoxy-3-methylbut-2-enal?
(E)-4-ethoxy-3-methylbut-2-enal has a molecular weight of 128.17 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethoxy-3-methylbut-2-enal is sourced from PubChem (CID 21452820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).