diethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate

C15H22O5 — CID 86330629

IUPACdiethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C(C)[C@@H](C(=O)OCC)[C@@H]1CC
InChIInChI=1S/C15H22O5/c1-5-10-12(14(17)19-6-2)9(4)8-11(16)13(10)15(18)20-7-3/h8,10,12-13H,5-7H2,1-4H3/t10-,12+,13+/m0/s1
InChIKeyTXNVNFOEXPUCCB-CYZMBNFOSA-N
MW282.34 g/mol
LogP1.90
Rot. Bonds5

About diethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate

diethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate (PubChem CID 86330629) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is diethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
PubChem CID86330629
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namediethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C(C)[C@@H](C(=O)OCC)[C@@H]1CC
InChIInChI=1S/C15H22O5/c1-5-10-12(14(17)19-6-2)9(4)8-11(16)13(10)15(18)20-7-3/h8,10,12-13H,5-7H2,1-4H3/t10-,12+,13+/m0/s1
InChIKeyTXNVNFOEXPUCCB-CYZMBNFOSA-N
XLogP1.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 72710280
diethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate
CID 132821028
ethyl (1S,2R,3S)-2-ethyl-3-formyl-5-oxocyclopentane-1-carboxylate
CID 102324385
ethyl 2,6-dihydroxy-3,5-dimethylcyclohexa-2,4-diene-1-carboxylate
CID 154155166
diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 1308087
ethyl (1R,6R,6aR)-6-hydroxy-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate
CID 11031088
ethyl (1R,6S)-2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 6545980
ethyl 3-(4-chlorophenyl)-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate
CID 139604107
ethyl 3-methyl-5-oxo-2H-furan-2-carboxylate
CID 10986688
diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124603795
ethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
CID 3073468
ethyl (1R,6S)-6-[(3R)-heptan-3-yl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11869665

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate?
The IUPAC name of diethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate (CID 86330629) is diethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate?
The canonical SMILES for diethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate is CCOC(=O)[C@H]1C(=O)C=C(C)[C@@H](C(=O)OCC)[C@@H]1CC.
What is the InChIKey of diethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate?
The InChIKey is TXNVNFOEXPUCCB-CYZMBNFOSA-N. The full InChI is InChI=1S/C15H22O5/c1-5-10-12(14(17)19-6-2)9(4)8-11(16)13(10)15(18)20-7-3/h8,10,12-13H,5-7H2,1-4H3/t10-,12+,13+/m0/s1.
What are the key properties of diethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate?
diethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate is sourced from PubChem (CID 86330629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).