5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one

C8H12O2 — CID 130037543

IUPAC5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one
SMILESCC1=CC(C)(C)C(O)C1=O
InChIInChI=1S/C8H12O2/c1-5-4-8(2,3)7(10)6(5)9/h4,7,10H,1-3H3
InChIKeyLKRNQWJBCXSLPF-UHFFFAOYSA-N
MW140.18 g/mol
LogP0.90
Rot. Bonds

About 5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one

5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one (PubChem CID 130037543) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one.

Molecular Properties

Compound Name5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one
PubChem CID130037543
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one
SMILESCC1=CC(C)(C)C(O)C1=O
InChIInChI=1S/C8H12O2/c1-5-4-8(2,3)7(10)6(5)9/h4,7,10H,1-3H3
InChIKeyLKRNQWJBCXSLPF-UHFFFAOYSA-N
XLogP0.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one?
The IUPAC name of 5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one (CID 130037543) is 5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one.
What is the SMILES notation for 5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one?
The canonical SMILES for 5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one is CC1=CC(C)(C)C(O)C1=O.
What is the InChIKey of 5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one?
The InChIKey is LKRNQWJBCXSLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-5-4-8(2,3)7(10)6(5)9/h4,7,10H,1-3H3.
What are the key properties of 5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one?
5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one has a molecular weight of 140.18 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one is sourced from PubChem (CID 130037543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).