4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one

C13H18O2S — CID 79113092

IUPAC4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one
SMILESC=CCCCOCCCC(=O)c1cccs1
InChIInChI=1S/C13H18O2S/c1-2-3-4-9-15-10-5-7-12(14)13-8-6-11-16-13/h2,6,8,11H,1,3-5,7,9-10H2
InChIKeyDEJGLDOBLCXZOX-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.69
Rot. Bonds9

About 4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one

4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one (PubChem CID 79113092) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one
PubChem CID79113092
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one
SMILESC=CCCCOCCCC(=O)c1cccs1
InChIInChI=1S/C13H18O2S/c1-2-3-4-9-15-10-5-7-12(14)13-8-6-11-16-13/h2,6,8,11H,1,3-5,7,9-10H2
InChIKeyDEJGLDOBLCXZOX-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one (CID 79113092) is 4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one is C=CCCCOCCCC(=O)c1cccs1.
What is the InChIKey of 4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one?
The InChIKey is DEJGLDOBLCXZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-2-3-4-9-15-10-5-7-12(14)13-8-6-11-16-13/h2,6,8,11H,1,3-5,7,9-10H2.
What are the key properties of 4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one?
4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one has a molecular weight of 238.35 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 79113092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).