but-3-enyl butanoate

C8H14O2 — CID 519887

IUPACbut-3-enyl butanoate
SMILESC=CCCOC(=O)CCC
InChIInChI=1S/C8H14O2/c1-3-5-7-10-8(9)6-4-2/h3H,1,4-7H2,2H3
InChIKeyVDMZXZOJKWISSE-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.91
Rot. Bonds5

About but-3-enyl butanoate

but-3-enyl butanoate (PubChem CID 519887) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is but-3-enyl butanoate.

Molecular Properties

Compound Namebut-3-enyl butanoate
PubChem CID519887
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Namebut-3-enyl butanoate
SMILESC=CCCOC(=O)CCC
InChIInChI=1S/C8H14O2/c1-3-5-7-10-8(9)6-4-2/h3H,1,4-7H2,2H3
InChIKeyVDMZXZOJKWISSE-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'}

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl butanoate?
The IUPAC name of but-3-enyl butanoate (CID 519887) is but-3-enyl butanoate.
What is the SMILES notation for but-3-enyl butanoate?
The canonical SMILES for but-3-enyl butanoate is C=CCCOC(=O)CCC.
What is the InChIKey of but-3-enyl butanoate?
The InChIKey is VDMZXZOJKWISSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-5-7-10-8(9)6-4-2/h3H,1,4-7H2,2H3.
What are the key properties of but-3-enyl butanoate?
but-3-enyl butanoate 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 but-3-enyl butanoate is sourced from PubChem (CID 519887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).