ethyl (1R,6S)-6-[(3R)-heptan-3-yl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate

C17H28O3 — CID 11869665

IUPACethyl (1R,6S)-6-[(3R)-heptan-3-yl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCCC[C@@H](CC)[C@@H]1CC(=O)C=C(C)[C@@H]1C(=O)OCC
InChIInChI=1S/C17H28O3/c1-5-8-9-13(6-2)15-11-14(18)10-12(4)16(15)17(19)20-7-3/h10,13,15-16H,5-9,11H2,1-4H3/t13-,15+,16+/m1/s1
InChIKeyVOMWEKBBFUHRJE-KBMXLJTQSA-N
MW280.41 g/mol
LogP3.92
Rot. Bonds7

About ethyl (1R,6S)-6-[(3R)-heptan-3-yl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate

ethyl (1R,6S)-6-[(3R)-heptan-3-yl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 11869665) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl (1R,6S)-6-[(3R)-heptan-3-yl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S)-6-[(3R)-heptan-3-yl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID11869665
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl (1R,6S)-6-[(3R)-heptan-3-yl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCCC[C@@H](CC)[C@@H]1CC(=O)C=C(C)[C@@H]1C(=O)OCC
InChIInChI=1S/C17H28O3/c1-5-8-9-13(6-2)15-11-14(18)10-12(4)16(15)17(19)20-7-3/h10,13,15-16H,5-9,11H2,1-4H3/t13-,15+,16+/m1/s1
InChIKeyVOMWEKBBFUHRJE-KBMXLJTQSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1R,6S)-6-[(3R)-heptan-3-yl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate with MolForge

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Related Compounds

diethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate
CID 132821028
ethyl (1R,6S)-2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 6545980
sodium;ethyl 2-hydroxy-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate;hydride
CID 175566850
ethyl (1S,6S)-2-hydroxy-4-oxo-6-(4-pentoxyphenyl)cyclohex-2-ene-1-carboxylate
CID 6999359
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 2-nonyl-4,6-dioxocyclohexane-1-carboxylate
CID 71394059
ethyl 2-oxo-6-[(E)-prop-1-enyl]cyclohex-3-ene-1-carboxylate
CID 14077422
2-[(5-ethoxycarbonyl-6-methyl-2-oxo-5H-pyrimidin-4-yl)sulfanyl]hexanoic acid
CID 73452323
ethyl 2,6-dihydroxy-3,5-dimethylcyclohexa-2,4-diene-1-carboxylate
CID 154155166
ethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate
CID 135020757
diethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 14917926

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6S)-6-[(3R)-heptan-3-yl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl (1R,6S)-6-[(3R)-heptan-3-yl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate (CID 11869665) is ethyl (1R,6S)-6-[(3R)-heptan-3-yl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6S)-6-[(3R)-heptan-3-yl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,6S)-6-[(3R)-heptan-3-yl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate is CCCC[C@@H](CC)[C@@H]1CC(=O)C=C(C)[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (1R,6S)-6-[(3R)-heptan-3-yl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is VOMWEKBBFUHRJE-KBMXLJTQSA-N. The full InChI is InChI=1S/C17H28O3/c1-5-8-9-13(6-2)15-11-14(18)10-12(4)16(15)17(19)20-7-3/h10,13,15-16H,5-9,11H2,1-4H3/t13-,15+,16+/m1/s1.
What are the key properties of ethyl (1R,6S)-6-[(3R)-heptan-3-yl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
ethyl (1R,6S)-6-[(3R)-heptan-3-yl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S)-6-[(3R)-heptan-3-yl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 11869665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).