methyl (1R,2R,6R)-3-methyl-2-(2-oxoethyl)-6-propan-2-ylcyclohex-3-ene-1-carboxylate

C14H22O3 — CID 10857531

IUPACmethyl (1R,2R,6R)-3-methyl-2-(2-oxoethyl)-6-propan-2-ylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(C)C)CC=C(C)[C@@H]1CC=O
InChIInChI=1S/C14H22O3/c1-9(2)11-6-5-10(3)12(7-8-15)13(11)14(16)17-4/h5,8-9,11-13H,6-7H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyFDXVRJMTSUYMAS-FRRDWIJNSA-N
MW238.33 g/mol
LogP2.60
Rot. Bonds4

About methyl (1R,2R,6R)-3-methyl-2-(2-oxoethyl)-6-propan-2-ylcyclohex-3-ene-1-carboxylate

methyl (1R,2R,6R)-3-methyl-2-(2-oxoethyl)-6-propan-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 10857531) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl (1R,2R,6R)-3-methyl-2-(2-oxoethyl)-6-propan-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6R)-3-methyl-2-(2-oxoethyl)-6-propan-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID10857531
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl (1R,2R,6R)-3-methyl-2-(2-oxoethyl)-6-propan-2-ylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(C)C)CC=C(C)[C@@H]1CC=O
InChIInChI=1S/C14H22O3/c1-9(2)11-6-5-10(3)12(7-8-15)13(11)14(16)17-4/h5,8-9,11-13H,6-7H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyFDXVRJMTSUYMAS-FRRDWIJNSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,6R)-3-methyl-2-(2-oxoethyl)-6-propan-2-ylcyclohex-3-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 2-cyclohex-2-en-1-ylpropanoate
CID 13096505
ethyl 2-[(1R,5R,6S)-6-formyl-5,6-dimethylcyclohex-2-en-1-yl]acetate
CID 25105602
(2-Fluoro-2-methylpropyl) 3-ethyl-5-formyl-1-methylcyclohex-3-ene-1-carboxylate
CID 165001222
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
Ethyl 4,6-dimethylcyclohex-3-ene-1-carboxylate
CID 129088611
(2S)-2-[(1S,6R)-6-formyl-2,6-dimethylcyclohex-2-en-1-yl]propanoic acid
CID 14033942
ethyl (1S,6S)-6-formyl-3-methylcyclohex-3-ene-1-carboxylate
CID 16747916
methyl (1S,2S,4aS,8S,8aR)-6,8-dimethyl-2-[(2S)-1-oxopropan-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalene-1-carboxylate
CID 24778100
Methyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate
CID 85377687
Ethyl 4-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylate
CID 134949250
methyl (1R,2S)-2,4-dimethylcyclohex-3-ene-1-carboxylate
CID 134979459

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6R)-3-methyl-2-(2-oxoethyl)-6-propan-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2R,6R)-3-methyl-2-(2-oxoethyl)-6-propan-2-ylcyclohex-3-ene-1-carboxylate (CID 10857531) is methyl (1R,2R,6R)-3-methyl-2-(2-oxoethyl)-6-propan-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,6R)-3-methyl-2-(2-oxoethyl)-6-propan-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2R,6R)-3-methyl-2-(2-oxoethyl)-6-propan-2-ylcyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1[C@@H](C(C)C)CC=C(C)[C@@H]1CC=O.
What is the InChIKey of methyl (1R,2R,6R)-3-methyl-2-(2-oxoethyl)-6-propan-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is FDXVRJMTSUYMAS-FRRDWIJNSA-N. The full InChI is InChI=1S/C14H22O3/c1-9(2)11-6-5-10(3)12(7-8-15)13(11)14(16)17-4/h5,8-9,11-13H,6-7H2,1-4H3/t11-,12+,13-/m1/s1.
What are the key properties of methyl (1R,2R,6R)-3-methyl-2-(2-oxoethyl)-6-propan-2-ylcyclohex-3-ene-1-carboxylate?
methyl (1R,2R,6R)-3-methyl-2-(2-oxoethyl)-6-propan-2-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,6R)-3-methyl-2-(2-oxoethyl)-6-propan-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10857531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).