(5S)-5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one

C8H12O2 — CID 131162625

IUPAC(5S)-5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one
SMILESCC1=CC(C)(C)[C@H](O)C1=O
InChIInChI=1S/C8H12O2/c1-5-4-8(2,3)7(10)6(5)9/h4,7,10H,1-3H3/t7-/m1/s1
InChIKeyLKRNQWJBCXSLPF-SSDOTTSWSA-N
MW140.18 g/mol
LogP0.90
Rot. Bonds

About (5S)-5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one

(5S)-5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one (PubChem CID 131162625) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (5S)-5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one
PubChem CID131162625
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(5S)-5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one
SMILESCC1=CC(C)(C)[C@H](O)C1=O
InChIInChI=1S/C8H12O2/c1-5-4-8(2,3)7(10)6(5)9/h4,7,10H,1-3H3/t7-/m1/s1
InChIKeyLKRNQWJBCXSLPF-SSDOTTSWSA-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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Related Compounds

5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one
CID 130037543
(5R,6S)-5,6-dihydroxy-2,6-dimethylcyclohex-2-ene-1,4-dione
CID 131004983
(3S)-7-ethyl-3,4,4,6-tetramethyl-3H-azepin-2-one
CID 163945176
4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 566734
(1R,2R,3S,7S,9S,10R,12R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
CID 100853641
4,6,6-trimethyl-2-(2-sulfanylacetyl)cyclohex-4-ene-1,3-dione
CID 90813140
(4R,5R,6S)-4,5,6-trihydroxy-2-(113C)methyl(1,3-13C2)cyclohex-2-en-1-one
CID 10678545
4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one
CID 22298139
(3aR,3bR,6aS,7aS)-2,5,7,7-tetramethyl-3a,3b,6a,7a-tetrahydrocyclopenta[a]pentalene-3,4-dione
CID 155929549
(4R,5S,6S)-4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one
CID 15894675
(4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
CID 139586018
4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
CID 162851576

Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one?
The IUPAC name of (5S)-5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one (CID 131162625) is (5S)-5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one.
What is the SMILES notation for (5S)-5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one?
The canonical SMILES for (5S)-5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one is CC1=CC(C)(C)[C@H](O)C1=O.
What is the InChIKey of (5S)-5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one?
The InChIKey is LKRNQWJBCXSLPF-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H12O2/c1-5-4-8(2,3)7(10)6(5)9/h4,7,10H,1-3H3/t7-/m1/s1.
What are the key properties of (5S)-5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one?
(5S)-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 (5S)-5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one is sourced from PubChem (CID 131162625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).