[(E)-but-2-enyl] propanoate

C7H12O2 — CID 5364926

IUPAC[(E)-but-2-enyl] propanoate
SMILESC/C=C/COC(=O)CC
InChIInChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h3,5H,4,6H2,1-2H3/b5-3+
InChIKeyUCXAUVOTLFMULL-HWKANZROSA-N
MW128.17 g/mol
LogP1.52
Rot. Bonds3

About [(E)-but-2-enyl] propanoate

[(E)-but-2-enyl] propanoate (PubChem CID 5364926) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is [(E)-but-2-enyl] propanoate.

Molecular Properties

Compound Name[(E)-but-2-enyl] propanoate
PubChem CID5364926
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name[(E)-but-2-enyl] propanoate
SMILESC/C=C/COC(=O)CC
InChIInChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h3,5H,4,6H2,1-2H3/b5-3+
InChIKeyUCXAUVOTLFMULL-HWKANZROSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] propanoate?
The IUPAC name of [(E)-but-2-enyl] propanoate (CID 5364926) is [(E)-but-2-enyl] propanoate.
What is the SMILES notation for [(E)-but-2-enyl] propanoate?
The canonical SMILES for [(E)-but-2-enyl] propanoate is C/C=C/COC(=O)CC.
What is the InChIKey of [(E)-but-2-enyl] propanoate?
The InChIKey is UCXAUVOTLFMULL-HWKANZROSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h3,5H,4,6H2,1-2H3/b5-3+.
What are the key properties of [(E)-but-2-enyl] propanoate?
[(E)-but-2-enyl] propanoate has a molecular weight of 128.17 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] propanoate is sourced from PubChem (CID 5364926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).