ethyl 6-methyl-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate

C14H21NO4 — CID 42599696

IUPACethyl 6-methyl-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(N2CCOCC2)CC1C
InChIInChI=1S/C14H21NO4/c1-3-19-14(17)13-10(2)8-11(9-12(13)16)15-4-6-18-7-5-15/h9-10,13H,3-8H2,1-2H3
InChIKeyRJVALKZJODIPGF-UHFFFAOYSA-N
MW267.32 g/mol
LogP0.99
Rot. Bonds3

About ethyl 6-methyl-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate

ethyl 6-methyl-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 42599696) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is ethyl 6-methyl-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID42599696
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nameethyl 6-methyl-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(N2CCOCC2)CC1C
InChIInChI=1S/C14H21NO4/c1-3-19-14(17)13-10(2)8-11(9-12(13)16)15-4-6-18-7-5-15/h9-10,13H,3-8H2,1-2H3
InChIKeyRJVALKZJODIPGF-UHFFFAOYSA-N
XLogP0.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.99
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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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-methyl-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate (CID 42599696) is ethyl 6-methyl-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(N2CCOCC2)CC1C.
What is the InChIKey of ethyl 6-methyl-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is RJVALKZJODIPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-19-14(17)13-10(2)8-11(9-12(13)16)15-4-6-18-7-5-15/h9-10,13H,3-8H2,1-2H3.
What are the key properties of ethyl 6-methyl-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 6-methyl-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 267.32 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 42599696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).