methyl (1R,5R)-5-methoxy-2,3-dimethylcyclohex-2-ene-1-carboxylate

C11H18O3 — CID 14113158

IUPACmethyl (1R,5R)-5-methoxy-2,3-dimethylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC)CC(C)=C1C
InChIInChI=1S/C11H18O3/c1-7-5-9(13-3)6-10(8(7)2)11(12)14-4/h9-10H,5-6H2,1-4H3/t9-,10+/m0/s1
InChIKeyDSLQXKXCZHGZJU-VHSXEESVSA-N
MW198.26 g/mol
LogP1.92
Rot. Bonds2

About methyl (1R,5R)-5-methoxy-2,3-dimethylcyclohex-2-ene-1-carboxylate

methyl (1R,5R)-5-methoxy-2,3-dimethylcyclohex-2-ene-1-carboxylate (PubChem CID 14113158) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (1R,5R)-5-methoxy-2,3-dimethylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-5-methoxy-2,3-dimethylcyclohex-2-ene-1-carboxylate
PubChem CID14113158
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (1R,5R)-5-methoxy-2,3-dimethylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC)CC(C)=C1C
InChIInChI=1S/C11H18O3/c1-7-5-9(13-3)6-10(8(7)2)11(12)14-4/h9-10H,5-6H2,1-4H3/t9-,10+/m0/s1
InChIKeyDSLQXKXCZHGZJU-VHSXEESVSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.92
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

Ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate
CID 166500
2-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 20236378
Ethyl 2-(1-cyclohexenyl)butanoate
CID 294553
Methyl 4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carboxylate
CID 13227155
Methyl 3-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carboxylate
CID 13227156
Diethyl 2-(cyclohexen-1-yl)butanedioate
CID 12566156
Methyl 2-(2-propan-2-ylidenecyclohexyl)acetate
CID 13291569
butyl (1R,6R)-6-butyl-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 13465313
methyl (4R,6R)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate
CID 14113173
Dimethyl 7-oxo-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-cis-2,3-dicarboxylate
CID 73330306
Methyl 7-oxo-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-2-carboxylate
CID 73330309
Dimethyl 7-oxo-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-trans-2,3-dicarboxylate
CID 73330311

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-5-methoxy-2,3-dimethylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,5R)-5-methoxy-2,3-dimethylcyclohex-2-ene-1-carboxylate (CID 14113158) is methyl (1R,5R)-5-methoxy-2,3-dimethylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5R)-5-methoxy-2,3-dimethylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5R)-5-methoxy-2,3-dimethylcyclohex-2-ene-1-carboxylate is COC(=O)[C@@H]1C[C@@H](OC)CC(C)=C1C.
What is the InChIKey of methyl (1R,5R)-5-methoxy-2,3-dimethylcyclohex-2-ene-1-carboxylate?
The InChIKey is DSLQXKXCZHGZJU-VHSXEESVSA-N. The full InChI is InChI=1S/C11H18O3/c1-7-5-9(13-3)6-10(8(7)2)11(12)14-4/h9-10H,5-6H2,1-4H3/t9-,10+/m0/s1.
What are the key properties of methyl (1R,5R)-5-methoxy-2,3-dimethylcyclohex-2-ene-1-carboxylate?
methyl (1R,5R)-5-methoxy-2,3-dimethylcyclohex-2-ene-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-5-methoxy-2,3-dimethylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 14113158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).