ethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)acetate

C12H18O4 — CID 14026422

IUPACethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)acetate
SMILESCCOC(=O)CC1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C12H18O4/c1-4-16-11(15)5-8-9(13)6-12(2,3)7-10(8)14/h13H,4-7H2,1-3H3
InChIKeyKHKIRORUCVHKLY-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.14
Rot. Bonds3

About ethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)acetate

ethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)acetate (PubChem CID 14026422) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)acetate
PubChem CID14026422
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)acetate
SMILESCCOC(=O)CC1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C12H18O4/c1-4-16-11(15)5-8-9(13)6-12(2,3)7-10(8)14/h13H,4-7H2,1-3H3
InChIKeyKHKIRORUCVHKLY-UHFFFAOYSA-N
XLogP2.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)acetate 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

3-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxopentanoic acid
CID 597086
Puraquinonic acid
CID 11196332
Deliquinone
CID 100927704
3-Hydroxy-5,5-dimethyl-2-(2-oxopropyl)cyclohex-2-enone
CID 7070297
(2R)-5-(2-hydroxyethyl)-2,6-dimethyl-4,7-dioxo-1,3-dihydroindene-2-carboxylic acid
CID 11369076
[2-(2-Ethoxyethyl)-4,5,5-trimethyl-3-oxocyclohexen-1-yl] acetate
CID 134975686
Ethyl 3-(2-methoxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate
CID 135041521
4-(5,5-Dimethyl-6-oxo-cyclohex-1-enyl)-3-hydroxymethylbutyric acid, methyl ester
CID 535313
2-Cyclohexen-1-one, 3-[2-(acetyloxy)butyl]-2,4,4-trimethyl-
CID 606010
1,3-Cyclohexanedione, 2-(2-hydroxy-6-oxo-1-cyclohexen-1-yl)-2-(methoxymethyl)-
CID 609470
1,3-Cyclohexanedione, 2-(ethoxymethyl)-2-(2-hydroxy-6-oxo-1-cyclohexen-1-yl)-
CID 609575
Octahydroxanthen-1,9-dinone, 10-carboxy-3,3,7,7-tetramethyl-
CID 623708

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)acetate?
The IUPAC name of ethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)acetate (CID 14026422) is ethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)acetate is CCOC(=O)CC1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of ethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)acetate?
The InChIKey is KHKIRORUCVHKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-16-11(15)5-8-9(13)6-12(2,3)7-10(8)14/h13H,4-7H2,1-3H3.
What are the key properties of ethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)acetate?
ethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)acetate has a molecular weight of 226.27 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)acetate is sourced from PubChem (CID 14026422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).