4-hydroxy-4-(2-hydroxyethyl)cyclohex-2-en-1-one

C8H12O3 — CID 163192686

IUPAC4-hydroxy-4-(2-hydroxyethyl)cyclohex-2-en-1-one
SMILESO=C1C=CC(O)(CCO)CC1
InChIInChI=1S/C8H12O3/c9-6-5-8(11)3-1-7(10)2-4-8/h1,3,9,11H,2,4-6H2
InChIKeyJGWLQWUVJUFKHJ-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.02
Rot. Bonds2

About 4-hydroxy-4-(2-hydroxyethyl)cyclohex-2-en-1-one

4-hydroxy-4-(2-hydroxyethyl)cyclohex-2-en-1-one (PubChem CID 163192686) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4-hydroxy-4-(2-hydroxyethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-4-(2-hydroxyethyl)cyclohex-2-en-1-one
PubChem CID163192686
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4-hydroxy-4-(2-hydroxyethyl)cyclohex-2-en-1-one
SMILESO=C1C=CC(O)(CCO)CC1
InChIInChI=1S/C8H12O3/c9-6-5-8(11)3-1-7(10)2-4-8/h1,3,9,11H,2,4-6H2
InChIKeyJGWLQWUVJUFKHJ-UHFFFAOYSA-N
XLogP0.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-Hydroxy-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3-(hydroxymethyl)-5,5-dimethyl-2-cyclohexen-1-one
CID 10977562
4-Hydroxy-4-nonylcyclohex-2-en-1-one
CID 86053696
(4R,6S)-4-[(Z)-hex-3-enyl]-4,6-dihydroxycyclohex-2-en-1-one
CID 134858528
3-(Hydroxymethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 57209420
4-(2-Hydroxyethyl)cyclohex-2-en-1-one
CID 59243266
6-(2,4-Dihydroxybutyl)-3-hydroxycyclohexa-2,4-dien-1-one
CID 140996681
3-(Hydroxymethyl)-5-methylcyclohex-2-en-1-one
CID 172232332
(4R,5S)-4-hydroxy-5-prop-2-enylcyclohex-2-en-1-one
CID 10749373
(6S)-6-(3-hydroxyprop-1-en-2-yl)-3-methylcyclohex-2-en-1-one
CID 10931798
(4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one
CID 10988388
4-Hydroxy-4-prop-2-enylcyclohex-2-en-1-one
CID 11829643
4-Hydroxy-4-(3-hydroxybut-1-enyl)-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one
CID 85353224

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(2-hydroxyethyl)cyclohex-2-en-1-one?
The IUPAC name of 4-hydroxy-4-(2-hydroxyethyl)cyclohex-2-en-1-one (CID 163192686) is 4-hydroxy-4-(2-hydroxyethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroxy-4-(2-hydroxyethyl)cyclohex-2-en-1-one?
The canonical SMILES for 4-hydroxy-4-(2-hydroxyethyl)cyclohex-2-en-1-one is O=C1C=CC(O)(CCO)CC1.
What is the InChIKey of 4-hydroxy-4-(2-hydroxyethyl)cyclohex-2-en-1-one?
The InChIKey is JGWLQWUVJUFKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c9-6-5-8(11)3-1-7(10)2-4-8/h1,3,9,11H,2,4-6H2.
What are the key properties of 4-hydroxy-4-(2-hydroxyethyl)cyclohex-2-en-1-one?
4-hydroxy-4-(2-hydroxyethyl)cyclohex-2-en-1-one has a molecular weight of 156.18 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(2-hydroxyethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 163192686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).