5-tert-butyl-2,3-dimethylcyclopent-2-en-1-one

C11H18O — CID 131997974

IUPAC5-tert-butyl-2,3-dimethylcyclopent-2-en-1-one
SMILESCC1=C(C)C(=O)C(C(C)(C)C)C1
InChIInChI=1S/C11H18O/c1-7-6-9(11(3,4)5)10(12)8(7)2/h9H,6H2,1-5H3
InChIKeyWSYSOOLDNQIPDH-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.96
Rot. Bonds

About 5-tert-butyl-2,3-dimethylcyclopent-2-en-1-one

5-tert-butyl-2,3-dimethylcyclopent-2-en-1-one (PubChem CID 131997974) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 5-tert-butyl-2,3-dimethylcyclopent-2-en-1-one.

Molecular Properties

Compound Name5-tert-butyl-2,3-dimethylcyclopent-2-en-1-one
PubChem CID131997974
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name5-tert-butyl-2,3-dimethylcyclopent-2-en-1-one
SMILESCC1=C(C)C(=O)C(C(C)(C)C)C1
InChIInChI=1S/C11H18O/c1-7-6-9(11(3,4)5)10(12)8(7)2/h9H,6H2,1-5H3
InChIKeyWSYSOOLDNQIPDH-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,3-dimethylcyclopent-2-en-1-one?
The IUPAC name of 5-tert-butyl-2,3-dimethylcyclopent-2-en-1-one (CID 131997974) is 5-tert-butyl-2,3-dimethylcyclopent-2-en-1-one.
What is the SMILES notation for 5-tert-butyl-2,3-dimethylcyclopent-2-en-1-one?
The canonical SMILES for 5-tert-butyl-2,3-dimethylcyclopent-2-en-1-one is CC1=C(C)C(=O)C(C(C)(C)C)C1.
What is the InChIKey of 5-tert-butyl-2,3-dimethylcyclopent-2-en-1-one?
The InChIKey is WSYSOOLDNQIPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-7-6-9(11(3,4)5)10(12)8(7)2/h9H,6H2,1-5H3.
What are the key properties of 5-tert-butyl-2,3-dimethylcyclopent-2-en-1-one?
5-tert-butyl-2,3-dimethylcyclopent-2-en-1-one has a molecular weight of 166.26 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,3-dimethylcyclopent-2-en-1-one is sourced from PubChem (CID 131997974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).