3-butyl-2-[5-(2-butyl-5-oxocyclopenten-1-yl)thiophen-2-yl]cyclopent-2-en-1-one

C22H28O2S — CID 10937197

IUPAC3-butyl-2-[5-(2-butyl-5-oxocyclopenten-1-yl)thiophen-2-yl]cyclopent-2-en-1-one
SMILESCCCCC1=C(c2ccc(C3=C(CCCC)CCC3=O)s2)C(=O)CC1
InChIInChI=1S/C22H28O2S/c1-3-5-7-15-9-11-17(23)21(15)19-13-14-20(25-19)22-16(8-6-4-2)10-12-18(22)24/h13-14H,3-12H2,1-2H3
InChIKeySVWHJXLDXXBKRC-UHFFFAOYSA-N
MW356.53 g/mol
LogP6.36
Rot. Bonds8

About 3-butyl-2-[5-(2-butyl-5-oxocyclopenten-1-yl)thiophen-2-yl]cyclopent-2-en-1-one

3-butyl-2-[5-(2-butyl-5-oxocyclopenten-1-yl)thiophen-2-yl]cyclopent-2-en-1-one (PubChem CID 10937197) has the molecular formula C22H28O2S and a molecular weight of 356.53 g/mol. Its IUPAC name is 3-butyl-2-[5-(2-butyl-5-oxocyclopenten-1-yl)thiophen-2-yl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-butyl-2-[5-(2-butyl-5-oxocyclopenten-1-yl)thiophen-2-yl]cyclopent-2-en-1-one
PubChem CID10937197
Molecular FormulaC22H28O2S
Molecular Weight356.53 g/mol
Exact Mass356.18
IUPAC Name3-butyl-2-[5-(2-butyl-5-oxocyclopenten-1-yl)thiophen-2-yl]cyclopent-2-en-1-one
SMILESCCCCC1=C(c2ccc(C3=C(CCCC)CCC3=O)s2)C(=O)CC1
InChIInChI=1S/C22H28O2S/c1-3-5-7-15-9-11-17(23)21(15)19-13-14-20(25-19)22-16(8-6-4-2)10-12-18(22)24/h13-14H,3-12H2,1-2H3
InChIKeySVWHJXLDXXBKRC-UHFFFAOYSA-N
XLogP6.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[5-(2-butyl-5-oxocyclopenten-1-yl)thiophen-2-yl]cyclopent-2-en-1-one?
The IUPAC name of 3-butyl-2-[5-(2-butyl-5-oxocyclopenten-1-yl)thiophen-2-yl]cyclopent-2-en-1-one (CID 10937197) is 3-butyl-2-[5-(2-butyl-5-oxocyclopenten-1-yl)thiophen-2-yl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-butyl-2-[5-(2-butyl-5-oxocyclopenten-1-yl)thiophen-2-yl]cyclopent-2-en-1-one?
The canonical SMILES for 3-butyl-2-[5-(2-butyl-5-oxocyclopenten-1-yl)thiophen-2-yl]cyclopent-2-en-1-one is CCCCC1=C(c2ccc(C3=C(CCCC)CCC3=O)s2)C(=O)CC1.
What is the InChIKey of 3-butyl-2-[5-(2-butyl-5-oxocyclopenten-1-yl)thiophen-2-yl]cyclopent-2-en-1-one?
The InChIKey is SVWHJXLDXXBKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2S/c1-3-5-7-15-9-11-17(23)21(15)19-13-14-20(25-19)22-16(8-6-4-2)10-12-18(22)24/h13-14H,3-12H2,1-2H3.
What are the key properties of 3-butyl-2-[5-(2-butyl-5-oxocyclopenten-1-yl)thiophen-2-yl]cyclopent-2-en-1-one?
3-butyl-2-[5-(2-butyl-5-oxocyclopenten-1-yl)thiophen-2-yl]cyclopent-2-en-1-one has a molecular weight of 356.53 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[5-(2-butyl-5-oxocyclopenten-1-yl)thiophen-2-yl]cyclopent-2-en-1-one is sourced from PubChem (CID 10937197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).