3-hydroxy-2-(1-hydroxyethyl)-4,6,6-trimethylcyclohexa-2,4-dien-1-one

C11H16O3 — CID 59518413

IUPAC3-hydroxy-2-(1-hydroxyethyl)-4,6,6-trimethylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(C)(C)C(=O)C(C(C)O)=C1O
InChIInChI=1S/C11H16O3/c1-6-5-11(3,4)10(14)8(7(2)12)9(6)13/h5,7,12-13H,1-4H3
InChIKeyZUAJRXMYNUMKDX-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.73
Rot. Bonds1

About 3-hydroxy-2-(1-hydroxyethyl)-4,6,6-trimethylcyclohexa-2,4-dien-1-one

3-hydroxy-2-(1-hydroxyethyl)-4,6,6-trimethylcyclohexa-2,4-dien-1-one (PubChem CID 59518413) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-hydroxy-2-(1-hydroxyethyl)-4,6,6-trimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(1-hydroxyethyl)-4,6,6-trimethylcyclohexa-2,4-dien-1-one
PubChem CID59518413
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-hydroxy-2-(1-hydroxyethyl)-4,6,6-trimethylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(C)(C)C(=O)C(C(C)O)=C1O
InChIInChI=1S/C11H16O3/c1-6-5-11(3,4)10(14)8(7(2)12)9(6)13/h5,7,12-13H,1-4H3
InChIKeyZUAJRXMYNUMKDX-UHFFFAOYSA-N
XLogP1.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1-hydroxyethyl)-4,6,6-trimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 3-hydroxy-2-(1-hydroxyethyl)-4,6,6-trimethylcyclohexa-2,4-dien-1-one (CID 59518413) is 3-hydroxy-2-(1-hydroxyethyl)-4,6,6-trimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-hydroxy-2-(1-hydroxyethyl)-4,6,6-trimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-hydroxy-2-(1-hydroxyethyl)-4,6,6-trimethylcyclohexa-2,4-dien-1-one is CC1=CC(C)(C)C(=O)C(C(C)O)=C1O.
What is the InChIKey of 3-hydroxy-2-(1-hydroxyethyl)-4,6,6-trimethylcyclohexa-2,4-dien-1-one?
The InChIKey is ZUAJRXMYNUMKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-6-5-11(3,4)10(14)8(7(2)12)9(6)13/h5,7,12-13H,1-4H3.
What are the key properties of 3-hydroxy-2-(1-hydroxyethyl)-4,6,6-trimethylcyclohexa-2,4-dien-1-one?
3-hydroxy-2-(1-hydroxyethyl)-4,6,6-trimethylcyclohexa-2,4-dien-1-one has a molecular weight of 196.25 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1-hydroxyethyl)-4,6,6-trimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 59518413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).