(E)-2-methoxy-4-oxopent-2-enal

C6H8O3 — CID 18721977

IUPAC(E)-2-methoxy-4-oxopent-2-enal
SMILESCO/C(C=O)=C/C(C)=O
InChIInChI=1S/C6H8O3/c1-5(8)3-6(4-7)9-2/h3-4H,1-2H3/b6-3+
InChIKeyQQKGEHBDWOINDG-ZZXKWVIFSA-N
MW128.13 g/mol
LogP0.30
Rot. Bonds3

About (E)-2-methoxy-4-oxopent-2-enal

(E)-2-methoxy-4-oxopent-2-enal (PubChem CID 18721977) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is (E)-2-methoxy-4-oxopent-2-enal.

Molecular Properties

Compound Name(E)-2-methoxy-4-oxopent-2-enal
PubChem CID18721977
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name(E)-2-methoxy-4-oxopent-2-enal
SMILESCO/C(C=O)=C/C(C)=O
InChIInChI=1S/C6H8O3/c1-5(8)3-6(4-7)9-2/h3-4H,1-2H3/b6-3+
InChIKeyQQKGEHBDWOINDG-ZZXKWVIFSA-N
XLogP0.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.30
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methoxy-4-oxopent-2-enal?
The IUPAC name of (E)-2-methoxy-4-oxopent-2-enal (CID 18721977) is (E)-2-methoxy-4-oxopent-2-enal.
What is the SMILES notation for (E)-2-methoxy-4-oxopent-2-enal?
The canonical SMILES for (E)-2-methoxy-4-oxopent-2-enal is CO/C(C=O)=C/C(C)=O.
What is the InChIKey of (E)-2-methoxy-4-oxopent-2-enal?
The InChIKey is QQKGEHBDWOINDG-ZZXKWVIFSA-N. The full InChI is InChI=1S/C6H8O3/c1-5(8)3-6(4-7)9-2/h3-4H,1-2H3/b6-3+.
What are the key properties of (E)-2-methoxy-4-oxopent-2-enal?
(E)-2-methoxy-4-oxopent-2-enal has a molecular weight of 128.13 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methoxy-4-oxopent-2-enal is sourced from PubChem (CID 18721977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).