(E)-but-2-enoate

C4H5O2- — CID 6971246

About (E)-but-2-enoate

(E)-but-2-enoate (PubChem CID 6971246) has the molecular formula C4H5O2- and a molecular weight of 85.08 g/mol. Its IUPAC name is (E)-but-2-enoate.

Molecular Properties

• Compound Name: (E)-but-2-enoate
• PubChem CID: 6971246
• Molecular Formula: C4H5O2-
• Molecular Weight: 85.08 g/mol
• Exact Mass: 85.03
• IUPAC Name: (E)-but-2-enoate
• SMILES: C/C=C/C(=O)[O-]
• InChI: InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2+
• InChIKey: LDHQCZJRKDOVOX-NSCUHMNNSA-M
• XLogP: -0.69
• TPSA: 40.13 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 6
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	85.08
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enoate?

The IUPAC name of (E)-but-2-enoate (CID 6971246) is (E)-but-2-enoate.

What is the SMILES notation for (E)-but-2-enoate?

The canonical SMILES for (E)-but-2-enoate is C/C=C/C(=O)[O-].

What is the InChIKey of (E)-but-2-enoate?

The InChIKey is LDHQCZJRKDOVOX-NSCUHMNNSA-M. The full InChI is InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2+.

What are the key properties of (E)-but-2-enoate?

(E)-but-2-enoate has a molecular weight of 85.08 g/mol, XLogP of -0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enoate is sourced from PubChem (CID 6971246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).