prop-2-enyl butanoate

C7H12O2 — CID 16324

IUPACprop-2-enyl butanoate
SMILESC=CCOC(=O)CCC
InChIInChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3
InChIKeyRMZIOVJHUJAAEY-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.52
Rot. Bonds4

About prop-2-enyl butanoate

prop-2-enyl butanoate (PubChem CID 16324) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is prop-2-enyl butanoate.

Molecular Properties

Compound Nameprop-2-enyl butanoate
PubChem CID16324
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Nameprop-2-enyl butanoate
SMILESC=CCOC(=O)CCC
InChIInChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3
InChIKeyRMZIOVJHUJAAEY-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl butanoate?
The IUPAC name of prop-2-enyl butanoate (CID 16324) is prop-2-enyl butanoate.
What is the SMILES notation for prop-2-enyl butanoate?
The canonical SMILES for prop-2-enyl butanoate is C=CCOC(=O)CCC.
What is the InChIKey of prop-2-enyl butanoate?
The InChIKey is RMZIOVJHUJAAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3.
What are the key properties of prop-2-enyl butanoate?
prop-2-enyl butanoate 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 prop-2-enyl butanoate is sourced from PubChem (CID 16324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).