methyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate

C12H18O3 — CID 10750942

IUPACmethyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(C)=O
InChIInChI=1S/C12H18O3/c1-7-5-10(9(3)13)11(6-8(7)2)12(14)15-4/h10-11H,5-6H2,1-4H3/t10-,11+/m0/s1
InChIKeyWWMIHHOVESAINR-WDEREUQCSA-N
MW210.27 g/mol
LogP2.11
Rot. Bonds2

About methyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate

methyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 10750942) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID10750942
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(C)=O
InChIInChI=1S/C12H18O3/c1-7-5-10(9(3)13)11(6-8(7)2)12(14)15-4/h10-11H,5-6H2,1-4H3/t10-,11+/m0/s1
InChIKeyWWMIHHOVESAINR-WDEREUQCSA-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

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dimethyl-4-cyclohexene-1,2-dicarboxylic anhydride
CID 226297
3-Cyclohexene-1-carboxylic acid, 3,4-dimethyl-, methyl ester
CID 572667
4-Cyclohexene-1,2-dicarboxylic acid, 4-methyl-, dimethyl ester
CID 274379
6-Ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 286526
Cis-1,2-dimethylcyclohexene-4,5-dicarboxylic anhydride
CID 12239094
diethyl (1S,2S)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 12061109
Ethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 14066616
dimethyl (1R,2R)-4,5-dimethyl-4-cyclohexene-1,2-dicarboxylate
CID 2767837
4-Cyclohexene-1,2-dicarboxylic acid, 4,5-dimethyl-, diethyl ester, trans--
CID 571923
Methyl 2-(4-methyl-2-oxocyclohex-3-en-1-yl)propanoate
CID 13946048
(1R,6S)-6-methoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 899852
Methyl 2-(3,4-dimethyl-2-oxo-1-cyclopent-3-enyl)acetate
CID 10997663

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate (CID 10750942) is methyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(C)=O.
What is the InChIKey of methyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is WWMIHHOVESAINR-WDEREUQCSA-N. The full InChI is InChI=1S/C12H18O3/c1-7-5-10(9(3)13)11(6-8(7)2)12(14)15-4/h10-11H,5-6H2,1-4H3/t10-,11+/m0/s1.
What are the key properties of methyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate?
methyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate 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 (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10750942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).