but-3-enyl propanoate

C7H12O2 — CID 523727

IUPACbut-3-enyl propanoate
SMILESC=CCCOC(=O)CC
InChIInChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h3H,1,4-6H2,2H3
InChIKeyIVOGAUVYWHQIBD-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.52
Rot. Bonds4

About but-3-enyl propanoate

but-3-enyl propanoate (PubChem CID 523727) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is but-3-enyl propanoate.

Molecular Properties

Compound Namebut-3-enyl propanoate
PubChem CID523727
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Namebut-3-enyl propanoate
SMILESC=CCCOC(=O)CC
InChIInChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h3H,1,4-6H2,2H3
InChIKeyIVOGAUVYWHQIBD-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl propanoate?
The IUPAC name of but-3-enyl propanoate (CID 523727) is but-3-enyl propanoate.
What is the SMILES notation for but-3-enyl propanoate?
The canonical SMILES for but-3-enyl propanoate is C=CCCOC(=O)CC.
What is the InChIKey of but-3-enyl propanoate?
The InChIKey is IVOGAUVYWHQIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h3H,1,4-6H2,2H3.
What are the key properties of but-3-enyl propanoate?
but-3-enyl propanoate has a molecular weight of 128.17 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl propanoate is sourced from PubChem (CID 523727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).