ethyl 2-(4,4-dimethyl-3-oxocyclohexen-1-yl)acetate

C12H18O3 — CID 15749046

IUPACethyl 2-(4,4-dimethyl-3-oxocyclohexen-1-yl)acetate
SMILESCCOC(=O)CC1=CC(=O)C(C)(C)CC1
InChIInChI=1S/C12H18O3/c1-4-15-11(14)8-9-5-6-12(2,3)10(13)7-9/h7H,4-6,8H2,1-3H3
InChIKeyQVVMRLBNJXVTMQ-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds3

About ethyl 2-(4,4-dimethyl-3-oxocyclohexen-1-yl)acetate

ethyl 2-(4,4-dimethyl-3-oxocyclohexen-1-yl)acetate (PubChem CID 15749046) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 2-(4,4-dimethyl-3-oxocyclohexen-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4,4-dimethyl-3-oxocyclohexen-1-yl)acetate
PubChem CID15749046
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 2-(4,4-dimethyl-3-oxocyclohexen-1-yl)acetate
SMILESCCOC(=O)CC1=CC(=O)C(C)(C)CC1
InChIInChI=1S/C12H18O3/c1-4-15-11(14)8-9-5-6-12(2,3)10(13)7-9/h7H,4-6,8H2,1-3H3
InChIKeyQVVMRLBNJXVTMQ-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-ethyl-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 93847
2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
CID 100968
Ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate
CID 166500
Methyl 1-methyl-3-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxylate
CID 103426
2-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 20236378
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, methyl ester
CID 89480
Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3789200
Cyclohexanecarboxylic acid, 6-ethylidene-2,2,5-trimethyl-, ethyl ester
CID 175610
ethyl 6-oxo-2,3,4,5-tetrahydro-1H-indene-3a-carboxylate
CID 278206
Cespihypotin R
CID 25178793
3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
CID 73354982
[(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 2752855

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-dimethyl-3-oxocyclohexen-1-yl)acetate?
The IUPAC name of ethyl 2-(4,4-dimethyl-3-oxocyclohexen-1-yl)acetate (CID 15749046) is ethyl 2-(4,4-dimethyl-3-oxocyclohexen-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4,4-dimethyl-3-oxocyclohexen-1-yl)acetate?
The canonical SMILES for ethyl 2-(4,4-dimethyl-3-oxocyclohexen-1-yl)acetate is CCOC(=O)CC1=CC(=O)C(C)(C)CC1.
What is the InChIKey of ethyl 2-(4,4-dimethyl-3-oxocyclohexen-1-yl)acetate?
The InChIKey is QVVMRLBNJXVTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-15-11(14)8-9-5-6-12(2,3)10(13)7-9/h7H,4-6,8H2,1-3H3.
What are the key properties of ethyl 2-(4,4-dimethyl-3-oxocyclohexen-1-yl)acetate?
ethyl 2-(4,4-dimethyl-3-oxocyclohexen-1-yl)acetate has a molecular weight of 210.27 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-dimethyl-3-oxocyclohexen-1-yl)acetate is sourced from PubChem (CID 15749046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).