ethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate

C11H18O4 — CID 71386109

IUPACethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)C(OC)CCC1C
InChIInChI=1S/C11H18O4/c1-4-15-11(13)9-7(2)5-6-8(14-3)10(9)12/h7-9H,4-6H2,1-3H3
InChIKeyWCIQUTLECVATSS-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.18
Rot. Bonds3

About ethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate

ethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate (PubChem CID 71386109) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate
PubChem CID71386109
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)C(OC)CCC1C
InChIInChI=1S/C11H18O4/c1-4-15-11(13)9-7(2)5-6-8(14-3)10(9)12/h7-9H,4-6H2,1-3H3
InChIKeyWCIQUTLECVATSS-UHFFFAOYSA-N
XLogP1.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate
CID 11789100
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate
CID 11379665
diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124603795
ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 165064993
ethyl 3-(methoxymethoxy)-2-oxocyclopentane-1-carboxylate
CID 15306207
ethyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11790517
ethyl 6-methyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
CID 156824486
ethyl (1S,6S)-3-ethyl-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 125485501
ethyl 2-methyl-4-oxooxolane-3-carboxylate
CID 71628111
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
ethyl 3-methyl-2-oxocycloheptane-1-carboxylate
CID 22173688

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate (CID 71386109) is ethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1C(=O)C(OC)CCC1C.
What is the InChIKey of ethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is WCIQUTLECVATSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-15-11(13)9-7(2)5-6-8(14-3)10(9)12/h7-9H,4-6H2,1-3H3.
What are the key properties of ethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate?
ethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 71386109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).