ethyl 4-acetamido-6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylate

C13H19NO5 — CID 175200665

IUPACethyl 4-acetamido-6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=CC(NC(C)=O)=CC1(O)OCC
InChIInChI=1S/C13H19NO5/c1-4-18-12(16)11-7-6-10(14-9(3)15)8-13(11,17)19-5-2/h6-8,11,17H,4-5H2,1-3H3,(H,14,15)
InChIKeyJGALXUMBVMFOAY-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.48
Rot. Bonds5

About ethyl 4-acetamido-6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylate

ethyl 4-acetamido-6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 175200665) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 4-acetamido-6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetamido-6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylate
PubChem CID175200665
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Nameethyl 4-acetamido-6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=CC(NC(C)=O)=CC1(O)OCC
InChIInChI=1S/C13H19NO5/c1-4-18-12(16)11-7-6-10(14-9(3)15)8-13(11,17)19-5-2/h6-8,11,17H,4-5H2,1-3H3,(H,14,15)
InChIKeyJGALXUMBVMFOAY-UHFFFAOYSA-N
XLogP0.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 67585060
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ethyl (4R)-3-methylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate
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CID 90682096
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate
CID 142951121
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 4-acetamido-6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylate (CID 175200665) is ethyl 4-acetamido-6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-acetamido-6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 4-acetamido-6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1C=CC(NC(C)=O)=CC1(O)OCC.
What is the InChIKey of ethyl 4-acetamido-6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is JGALXUMBVMFOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-4-18-12(16)11-7-6-10(14-9(3)15)8-13(11,17)19-5-2/h6-8,11,17H,4-5H2,1-3H3,(H,14,15).
What are the key properties of ethyl 4-acetamido-6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylate?
ethyl 4-acetamido-6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetamido-6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 175200665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).