(E)-4-propyl-1-thiophen-2-yloct-4-en-1-one

C15H22OS — CID 11817572

IUPAC(E)-4-propyl-1-thiophen-2-yloct-4-en-1-one
SMILESCCC/C=C(\CCC)CCC(=O)c1cccs1
InChIInChI=1S/C15H22OS/c1-3-5-8-13(7-4-2)10-11-14(16)15-9-6-12-17-15/h6,8-9,12H,3-5,7,10-11H2,1-2H3/b13-8+
InChIKeyCPCDXLGXYVFHIA-MDWZMJQESA-N
MW250.41 g/mol
LogP5.24
Rot. Bonds8

About (E)-4-propyl-1-thiophen-2-yloct-4-en-1-one

(E)-4-propyl-1-thiophen-2-yloct-4-en-1-one (PubChem CID 11817572) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is (E)-4-propyl-1-thiophen-2-yloct-4-en-1-one.

Molecular Properties

Compound Name(E)-4-propyl-1-thiophen-2-yloct-4-en-1-one
PubChem CID11817572
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name(E)-4-propyl-1-thiophen-2-yloct-4-en-1-one
SMILESCCC/C=C(\CCC)CCC(=O)c1cccs1
InChIInChI=1S/C15H22OS/c1-3-5-8-13(7-4-2)10-11-14(16)15-9-6-12-17-15/h6,8-9,12H,3-5,7,10-11H2,1-2H3/b13-8+
InChIKeyCPCDXLGXYVFHIA-MDWZMJQESA-N
XLogP5.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.41
LogP ≤ 55.24
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 (E)-4-propyl-1-thiophen-2-yloct-4-en-1-one?
The IUPAC name of (E)-4-propyl-1-thiophen-2-yloct-4-en-1-one (CID 11817572) is (E)-4-propyl-1-thiophen-2-yloct-4-en-1-one.
What is the SMILES notation for (E)-4-propyl-1-thiophen-2-yloct-4-en-1-one?
The canonical SMILES for (E)-4-propyl-1-thiophen-2-yloct-4-en-1-one is CCC/C=C(\CCC)CCC(=O)c1cccs1.
What is the InChIKey of (E)-4-propyl-1-thiophen-2-yloct-4-en-1-one?
The InChIKey is CPCDXLGXYVFHIA-MDWZMJQESA-N. The full InChI is InChI=1S/C15H22OS/c1-3-5-8-13(7-4-2)10-11-14(16)15-9-6-12-17-15/h6,8-9,12H,3-5,7,10-11H2,1-2H3/b13-8+.
What are the key properties of (E)-4-propyl-1-thiophen-2-yloct-4-en-1-one?
(E)-4-propyl-1-thiophen-2-yloct-4-en-1-one has a molecular weight of 250.41 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-propyl-1-thiophen-2-yloct-4-en-1-one is sourced from PubChem (CID 11817572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).