4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

C9H14O2 — CID 566734

IUPAC4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1O
InChIInChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,8,11H,5H2,1-3H3
InChIKeyRLDREDRZMOWDOA-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.29
Rot. Bonds

About 4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 566734) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID566734
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1O
InChIInChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,8,11H,5H2,1-3H3
InChIKeyRLDREDRZMOWDOA-UHFFFAOYSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 85401037
4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 88738434
(1R,2S)-2-amino-1-phenylpropan-1-ol;(4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one;2,6,6-trimethylcyclohex-2-ene-1,4-dione
CID 161041712
2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetic acid
CID 163027111
4-butanoyl-3,5,5-trimethylcyclohex-2-en-1-one
CID 14890905
3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid
CID 75579748
(4R)-4-[(E,3S)-3,4-dihydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 636972
7-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
CID 78076085
4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-hydroxy-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 87508618
(E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid
CID 139591345
(4aR,6R,8R,8aR)-8-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
CID 24786662
[(E,2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl] acetate
CID 93483123

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of 4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one (CID 566734) is 4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)C1O.
What is the InChIKey of 4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is RLDREDRZMOWDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,8,11H,5H2,1-3H3.
What are the key properties of 4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one?
4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 566734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).