ethyl (E)-2-methylbut-2-enoate

C7H12O2 — CID 5281163

IUPACethyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCC
InChIInChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+
InChIKeyOAPHLAAOJMTMLY-GQCTYLIASA-N
MW128.17 g/mol
LogP1.52
Rot. Bonds2

About ethyl (E)-2-methylbut-2-enoate

ethyl (E)-2-methylbut-2-enoate (PubChem CID 5281163) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is ethyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methylbut-2-enoate
PubChem CID5281163
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Nameethyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCC
InChIInChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+
InChIKeyOAPHLAAOJMTMLY-GQCTYLIASA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methylbut-2-enoate?
The IUPAC name of ethyl (E)-2-methylbut-2-enoate (CID 5281163) is ethyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-2-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-methylbut-2-enoate?
The InChIKey is OAPHLAAOJMTMLY-GQCTYLIASA-N. The full InChI is InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+.
What are the key properties of ethyl (E)-2-methylbut-2-enoate?
ethyl (E)-2-methylbut-2-enoate has a molecular weight of 128.17 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 5281163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).