4-tert-butyl-3-hydroxy-2-propan-2-ylcyclopent-2-en-1-one

C12H20O2 — CID 89308264

IUPAC4-tert-butyl-3-hydroxy-2-propan-2-ylcyclopent-2-en-1-one
SMILESCC(C)C1=C(O)C(C(C)(C)C)CC1=O
InChIInChI=1S/C12H20O2/c1-7(2)10-9(13)6-8(11(10)14)12(3,4)5/h7-8,14H,6H2,1-5H3
InChIKeyQRXYMUWDTYRJEB-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.09
Rot. Bonds1

About 4-tert-butyl-3-hydroxy-2-propan-2-ylcyclopent-2-en-1-one

4-tert-butyl-3-hydroxy-2-propan-2-ylcyclopent-2-en-1-one (PubChem CID 89308264) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-tert-butyl-3-hydroxy-2-propan-2-ylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4-tert-butyl-3-hydroxy-2-propan-2-ylcyclopent-2-en-1-one
PubChem CID89308264
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name4-tert-butyl-3-hydroxy-2-propan-2-ylcyclopent-2-en-1-one
SMILESCC(C)C1=C(O)C(C(C)(C)C)CC1=O
InChIInChI=1S/C12H20O2/c1-7(2)10-9(13)6-8(11(10)14)12(3,4)5/h7-8,14H,6H2,1-5H3
InChIKeyQRXYMUWDTYRJEB-UHFFFAOYSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-hydroxy-2-propan-2-ylcyclopent-2-en-1-one?
The IUPAC name of 4-tert-butyl-3-hydroxy-2-propan-2-ylcyclopent-2-en-1-one (CID 89308264) is 4-tert-butyl-3-hydroxy-2-propan-2-ylcyclopent-2-en-1-one.
What is the SMILES notation for 4-tert-butyl-3-hydroxy-2-propan-2-ylcyclopent-2-en-1-one?
The canonical SMILES for 4-tert-butyl-3-hydroxy-2-propan-2-ylcyclopent-2-en-1-one is CC(C)C1=C(O)C(C(C)(C)C)CC1=O.
What is the InChIKey of 4-tert-butyl-3-hydroxy-2-propan-2-ylcyclopent-2-en-1-one?
The InChIKey is QRXYMUWDTYRJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-7(2)10-9(13)6-8(11(10)14)12(3,4)5/h7-8,14H,6H2,1-5H3.
What are the key properties of 4-tert-butyl-3-hydroxy-2-propan-2-ylcyclopent-2-en-1-one?
4-tert-butyl-3-hydroxy-2-propan-2-ylcyclopent-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-hydroxy-2-propan-2-ylcyclopent-2-en-1-one is sourced from PubChem (CID 89308264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).