ethyl (1R,6S)-2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate

C14H22O3 — CID 6545980

IUPACethyl (1R,6S)-2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(C)=CC(=O)C[C@@H]1CC(C)C
InChIInChI=1S/C14H22O3/c1-5-17-14(16)13-10(4)7-12(15)8-11(13)6-9(2)3/h7,9,11,13H,5-6,8H2,1-4H3/t11-,13-/m0/s1
InChIKeyISHAANVVWNKWPI-AAEUAGOBSA-N
MW238.33 g/mol
LogP2.75
Rot. Bonds4

About ethyl (1R,6S)-2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate

ethyl (1R,6S)-2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 6545980) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl (1R,6S)-2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S)-2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID6545980
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl (1R,6S)-2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(C)=CC(=O)C[C@@H]1CC(C)C
InChIInChI=1S/C14H22O3/c1-5-17-14(16)13-10(4)7-12(15)8-11(13)6-9(2)3/h7,9,11,13H,5-6,8H2,1-4H3/t11-,13-/m0/s1
InChIKeyISHAANVVWNKWPI-AAEUAGOBSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate
CID 132821028
ethyl (1R,6S)-6-[(3R)-heptan-3-yl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11869665
ethane;ethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate;formic acid
CID 141179041
sodium;ethyl 2-hydroxy-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate;hydride
CID 175566850
diethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 86330629
diethyl 2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 72710280
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
ethyl 3-(2-methylpropyl)-2-oxocyclopentane-1-carboxylate
CID 117070605
ethyl 2-oxo-6-[(E)-prop-1-enyl]cyclohex-3-ene-1-carboxylate
CID 14077422
diethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate
CID 66938095
ethyl 2,6-dihydroxy-3,5-dimethylcyclohexa-2,4-diene-1-carboxylate
CID 154155166
diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101063756

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6S)-2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl (1R,6S)-2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate (CID 6545980) is ethyl (1R,6S)-2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6S)-2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,6S)-2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate is CCOC(=O)[C@H]1C(C)=CC(=O)C[C@@H]1CC(C)C.
What is the InChIKey of ethyl (1R,6S)-2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is ISHAANVVWNKWPI-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-17-14(16)13-10(4)7-12(15)8-11(13)6-9(2)3/h7,9,11,13H,5-6,8H2,1-4H3/t11-,13-/m0/s1.
What are the key properties of ethyl (1R,6S)-2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate?
ethyl (1R,6S)-2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S)-2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 6545980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).