methyl 3-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)propanoate

C13H20O3 — CID 10751618

IUPACmethyl 3-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)propanoate
SMILESCOC(=O)CCC1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C13H20O3/c1-9-7-10(14)8-13(2,3)11(9)5-6-12(15)16-4/h7,11H,5-6,8H2,1-4H3
InChIKeySGRHKYQPHXHOGC-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds3

About methyl 3-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)propanoate

methyl 3-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)propanoate (PubChem CID 10751618) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 3-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)propanoate
PubChem CID10751618
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 3-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)propanoate
SMILESCOC(=O)CCC1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C13H20O3/c1-9-7-10(14)8-13(2,3)11(9)5-6-12(15)16-4/h7,11H,5-6,8H2,1-4H3
InChIKeySGRHKYQPHXHOGC-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)propanoate with MolForge

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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
(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, methyl ester
CID 89480
Juvabione
CID 442381
Methyl 1-methyl-3-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxylate
CID 103426
Tessaric acid methyl ester
CID 44397517
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
methyl (4R)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate
CID 10923485

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)propanoate?
The IUPAC name of methyl 3-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)propanoate (CID 10751618) is methyl 3-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)propanoate.
What is the SMILES notation for methyl 3-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)propanoate?
The canonical SMILES for methyl 3-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)propanoate is COC(=O)CCC1C(C)=CC(=O)CC1(C)C.
What is the InChIKey of methyl 3-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)propanoate?
The InChIKey is SGRHKYQPHXHOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-7-10(14)8-13(2,3)11(9)5-6-12(15)16-4/h7,11H,5-6,8H2,1-4H3.
What are the key properties of methyl 3-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)propanoate?
methyl 3-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)propanoate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)propanoate is sourced from PubChem (CID 10751618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).