(E)-3-methoxyprop-2-enal

C4H6O2 — CID 6433415

IUPAC(E)-3-methoxyprop-2-enal
SMILESCO/C=C/C=O
InChIInChI=1S/C4H6O2/c1-6-4-2-3-5/h2-4H,1H3/b4-2+
InChIKeyXJQSLJZYZFSHAI-DUXPYHPUSA-N
MW86.09 g/mol
LogP0.35
Rot. Bonds2

About (E)-3-methoxyprop-2-enal

(E)-3-methoxyprop-2-enal (PubChem CID 6433415) has the molecular formula C4H6O2 and a molecular weight of 86.09 g/mol. Its IUPAC name is (E)-3-methoxyprop-2-enal.

Molecular Properties

Compound Name(E)-3-methoxyprop-2-enal
PubChem CID6433415
Molecular FormulaC4H6O2
Molecular Weight86.09 g/mol
Exact Mass86.04
IUPAC Name(E)-3-methoxyprop-2-enal
SMILESCO/C=C/C=O
InChIInChI=1S/C4H6O2/c1-6-4-2-3-5/h2-4H,1H3/b4-2+
InChIKeyXJQSLJZYZFSHAI-DUXPYHPUSA-N
XLogP0.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.09
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-3-methoxyprop-2-enal?
The IUPAC name of (E)-3-methoxyprop-2-enal (CID 6433415) is (E)-3-methoxyprop-2-enal.
What is the SMILES notation for (E)-3-methoxyprop-2-enal?
The canonical SMILES for (E)-3-methoxyprop-2-enal is CO/C=C/C=O.
What is the InChIKey of (E)-3-methoxyprop-2-enal?
The InChIKey is XJQSLJZYZFSHAI-DUXPYHPUSA-N. The full InChI is InChI=1S/C4H6O2/c1-6-4-2-3-5/h2-4H,1H3/b4-2+.
What are the key properties of (E)-3-methoxyprop-2-enal?
(E)-3-methoxyprop-2-enal has a molecular weight of 86.09 g/mol, XLogP of 0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methoxyprop-2-enal is sourced from PubChem (CID 6433415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).