pent-4-enyl propanoate

C8H14O2 — CID 523733

IUPACpent-4-enyl propanoate
SMILESC=CCCCOC(=O)CC
InChIInChI=1S/C8H14O2/c1-3-5-6-7-10-8(9)4-2/h3H,1,4-7H2,2H3
InChIKeyROJSQZUHNAFOPE-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.91
Rot. Bonds5

About pent-4-enyl propanoate

pent-4-enyl propanoate (PubChem CID 523733) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is pent-4-enyl propanoate.

Molecular Properties

Compound Namepent-4-enyl propanoate
PubChem CID523733
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Namepent-4-enyl propanoate
SMILESC=CCCCOC(=O)CC
InChIInChI=1S/C8H14O2/c1-3-5-6-7-10-8(9)4-2/h3H,1,4-7H2,2H3
InChIKeyROJSQZUHNAFOPE-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.91
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'}

Analyze pent-4-enyl propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl propanoate?
The IUPAC name of pent-4-enyl propanoate (CID 523733) is pent-4-enyl propanoate.
What is the SMILES notation for pent-4-enyl propanoate?
The canonical SMILES for pent-4-enyl propanoate is C=CCCCOC(=O)CC.
What is the InChIKey of pent-4-enyl propanoate?
The InChIKey is ROJSQZUHNAFOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-5-6-7-10-8(9)4-2/h3H,1,4-7H2,2H3.
What are the key properties of pent-4-enyl propanoate?
pent-4-enyl propanoate has a molecular weight of 142.20 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl propanoate is sourced from PubChem (CID 523733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).