propyl (E)-but-2-enoate

C7H12O2 — CID 5365824

IUPACpropyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCC
InChIInChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+
InChIKeyZHDCHCTZRODSEN-HWKANZROSA-N
MW128.17 g/mol
LogP1.52
Rot. Bonds3

About propyl (E)-but-2-enoate

propyl (E)-but-2-enoate (PubChem CID 5365824) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is propyl (E)-but-2-enoate.

Molecular Properties

Compound Namepropyl (E)-but-2-enoate
PubChem CID5365824
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Namepropyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCC
InChIInChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+
InChIKeyZHDCHCTZRODSEN-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl (E)-but-2-enoate?
The IUPAC name of propyl (E)-but-2-enoate (CID 5365824) is propyl (E)-but-2-enoate.
What is the SMILES notation for propyl (E)-but-2-enoate?
The canonical SMILES for propyl (E)-but-2-enoate is C/C=C/C(=O)OCCC.
What is the InChIKey of propyl (E)-but-2-enoate?
The InChIKey is ZHDCHCTZRODSEN-HWKANZROSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+.
What are the key properties of propyl (E)-but-2-enoate?
propyl (E)-but-2-enoate 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 propyl (E)-but-2-enoate is sourced from PubChem (CID 5365824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).