ethyl 2-(2,6,6-trimethylcyclohexen-1-yl)acetate

C13H22O2 — CID 13296585

IUPACethyl 2-(2,6,6-trimethylcyclohexen-1-yl)acetate
SMILESCCOC(=O)CC1=C(C)CCCC1(C)C
InChIInChI=1S/C13H22O2/c1-5-15-12(14)9-11-10(2)7-6-8-13(11,3)4/h5-9H2,1-4H3
InChIKeyAYXSUAKQTRHWFC-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.47
Rot. Bonds3

About ethyl 2-(2,6,6-trimethylcyclohexen-1-yl)acetate

ethyl 2-(2,6,6-trimethylcyclohexen-1-yl)acetate (PubChem CID 13296585) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is ethyl 2-(2,6,6-trimethylcyclohexen-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,6,6-trimethylcyclohexen-1-yl)acetate
PubChem CID13296585
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nameethyl 2-(2,6,6-trimethylcyclohexen-1-yl)acetate
SMILESCCOC(=O)CC1=C(C)CCCC1(C)C
InChIInChI=1S/C13H22O2/c1-5-15-12(14)9-11-10(2)7-6-8-13(11,3)4/h5-9H2,1-4H3
InChIKeyAYXSUAKQTRHWFC-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-ethyl-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 93847
Ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate
CID 166500
1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
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
Cyclohexanecarboxylic acid, 6-ethylidene-2,2,5-trimethyl-, ethyl ester
CID 175610
4-(2,6,6-Trimethyl-cyclohex-1-enyl)-butyric acid
CID 606866
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 585112
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 175173
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175120
3-Cyclohexene-1-carboxylic acid, 1-methyl-3-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175121

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,6,6-trimethylcyclohexen-1-yl)acetate?
The IUPAC name of ethyl 2-(2,6,6-trimethylcyclohexen-1-yl)acetate (CID 13296585) is ethyl 2-(2,6,6-trimethylcyclohexen-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2,6,6-trimethylcyclohexen-1-yl)acetate?
The canonical SMILES for ethyl 2-(2,6,6-trimethylcyclohexen-1-yl)acetate is CCOC(=O)CC1=C(C)CCCC1(C)C.
What is the InChIKey of ethyl 2-(2,6,6-trimethylcyclohexen-1-yl)acetate?
The InChIKey is AYXSUAKQTRHWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-15-12(14)9-11-10(2)7-6-8-13(11,3)4/h5-9H2,1-4H3.
What are the key properties of ethyl 2-(2,6,6-trimethylcyclohexen-1-yl)acetate?
ethyl 2-(2,6,6-trimethylcyclohexen-1-yl)acetate has a molecular weight of 210.32 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,6,6-trimethylcyclohexen-1-yl)acetate is sourced from PubChem (CID 13296585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).