pent-4-en-2-yl propanoate

C8H14O2 — CID 523722

IUPACpent-4-en-2-yl propanoate
SMILESC=CCC(C)OC(=O)CC
InChIInChI=1S/C8H14O2/c1-4-6-7(3)10-8(9)5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyQTJLXWLLLXXECC-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.90
Rot. Bonds4

About pent-4-en-2-yl propanoate

pent-4-en-2-yl propanoate (PubChem CID 523722) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is pent-4-en-2-yl propanoate.

Molecular Properties

Compound Namepent-4-en-2-yl propanoate
PubChem CID523722
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Namepent-4-en-2-yl propanoate
SMILESC=CCC(C)OC(=O)CC
InChIInChI=1S/C8H14O2/c1-4-6-7(3)10-8(9)5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyQTJLXWLLLXXECC-UHFFFAOYSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.90
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 pent-4-en-2-yl propanoate?
The IUPAC name of pent-4-en-2-yl propanoate (CID 523722) is pent-4-en-2-yl propanoate.
What is the SMILES notation for pent-4-en-2-yl propanoate?
The canonical SMILES for pent-4-en-2-yl propanoate is C=CCC(C)OC(=O)CC.
What is the InChIKey of pent-4-en-2-yl propanoate?
The InChIKey is QTJLXWLLLXXECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-6-7(3)10-8(9)5-2/h4,7H,1,5-6H2,2-3H3.
What are the key properties of pent-4-en-2-yl propanoate?
pent-4-en-2-yl propanoate has a molecular weight of 142.20 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-en-2-yl propanoate is sourced from PubChem (CID 523722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).