3-hydroxy-2-(2-hydroxyacetyl)-4,4,6-trimethylcyclohex-2-en-1-one

C11H16O4 — CID 45093266

IUPAC3-hydroxy-2-(2-hydroxyacetyl)-4,4,6-trimethylcyclohex-2-en-1-one
SMILESCC1CC(C)(C)C(O)=C(C(=O)CO)C1=O
InChIInChI=1S/C11H16O4/c1-6-4-11(2,3)10(15)8(9(6)14)7(13)5-12/h6,12,15H,4-5H2,1-3H3
InChIKeyZXODKLWYUUQZRR-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.00
Rot. Bonds2

About 3-hydroxy-2-(2-hydroxyacetyl)-4,4,6-trimethylcyclohex-2-en-1-one

3-hydroxy-2-(2-hydroxyacetyl)-4,4,6-trimethylcyclohex-2-en-1-one (PubChem CID 45093266) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-hydroxy-2-(2-hydroxyacetyl)-4,4,6-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(2-hydroxyacetyl)-4,4,6-trimethylcyclohex-2-en-1-one
PubChem CID45093266
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-hydroxy-2-(2-hydroxyacetyl)-4,4,6-trimethylcyclohex-2-en-1-one
SMILESCC1CC(C)(C)C(O)=C(C(=O)CO)C1=O
InChIInChI=1S/C11H16O4/c1-6-4-11(2,3)10(15)8(9(6)14)7(13)5-12/h6,12,15H,4-5H2,1-3H3
InChIKeyZXODKLWYUUQZRR-UHFFFAOYSA-N
XLogP1.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl-
CID 520295
5-Hydroxy-3-methoxy-4,4-dimethyl-2-(3-methylbutanoyl)cyclopent-2-en-1-one
CID 155522062
Robinlin
CID 10397832
1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one
CID 10921468
(4S,6R)-6-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 11218401
3-[(3S)-3-hydroxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 14086374
1-(4-Hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)butane-1,3-dione
CID 12823834
Deliquinone
CID 100927704
Mycosphine C
CID 139588015
Dongtingnoid G
CID 145720767
Rhodocorane E
CID 146683194
1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butane-1,3-dione
CID 162970064

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-hydroxyacetyl)-4,4,6-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(2-hydroxyacetyl)-4,4,6-trimethylcyclohex-2-en-1-one (CID 45093266) is 3-hydroxy-2-(2-hydroxyacetyl)-4,4,6-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(2-hydroxyacetyl)-4,4,6-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(2-hydroxyacetyl)-4,4,6-trimethylcyclohex-2-en-1-one is CC1CC(C)(C)C(O)=C(C(=O)CO)C1=O.
What is the InChIKey of 3-hydroxy-2-(2-hydroxyacetyl)-4,4,6-trimethylcyclohex-2-en-1-one?
The InChIKey is ZXODKLWYUUQZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-6-4-11(2,3)10(15)8(9(6)14)7(13)5-12/h6,12,15H,4-5H2,1-3H3.
What are the key properties of 3-hydroxy-2-(2-hydroxyacetyl)-4,4,6-trimethylcyclohex-2-en-1-one?
3-hydroxy-2-(2-hydroxyacetyl)-4,4,6-trimethylcyclohex-2-en-1-one has a molecular weight of 212.24 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-hydroxyacetyl)-4,4,6-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 45093266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).