methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate

C12H18O3 — CID 162907503

IUPACmethyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate
SMILESCOC(=O)C[C@H]1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C12H18O3/c1-8-5-9(13)7-12(2,3)10(8)6-11(14)15-4/h5,10H,6-7H2,1-4H3/t10-/m0/s1
InChIKeyYBYNSVNTTWVJSX-JTQLQIEISA-N
MW210.27 g/mol
LogP2.11
Rot. Bonds2

About methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate

methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate (PubChem CID 162907503) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate
PubChem CID162907503
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate
SMILESCOC(=O)C[C@H]1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C12H18O3/c1-8-5-9(13)7-12(2,3)10(8)6-11(14)15-4/h5,10H,6-7H2,1-4H3/t10-/m0/s1
InChIKeyYBYNSVNTTWVJSX-JTQLQIEISA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 119800
2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
CID 100968
3-Cyclohexene-1-carboxylic acid, 1,4-dimethyl-, methyl ester
CID 100881
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, methyl ester
CID 89480
Methyl 1-methyl-3-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxylate
CID 103426
Methyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11137754
Methyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
CID 4420786
Bicyclo(3.1.1)hept-2-ene-2-butanoic acid, 6,6-dimethyl-, methyl ester
CID 169992
Labd-7-en-15-oic acid, 6-oxo-, methyl ester
CID 630546
2,6,6-Trimethyl-4-oxo-2-cyclohexene-1-acetic acid
CID 70541071
Ethyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 90877
ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
CID 127038235

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate (CID 162907503) is methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate is COC(=O)C[C@H]1C(C)=CC(=O)CC1(C)C.
What is the InChIKey of methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate?
The InChIKey is YBYNSVNTTWVJSX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18O3/c1-8-5-9(13)7-12(2,3)10(8)6-11(14)15-4/h5,10H,6-7H2,1-4H3/t10-/m0/s1.
What are the key properties of methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate?
methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate has a molecular weight of 210.27 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 162907503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).