3-(N-ethoxy-C-propylcarbonimidoyl)-1-oxaspiro[5.5]undecane-2,4-dione

C16H25NO4 — CID 54489416

IUPAC3-(N-ethoxy-C-propylcarbonimidoyl)-1-oxaspiro[5.5]undecane-2,4-dione
SMILESCCCC(=NOCC)C1C(=O)CC2(CCCCC2)OC1=O
InChIInChI=1S/C16H25NO4/c1-3-8-12(17-20-4-2)14-13(18)11-16(21-15(14)19)9-6-5-7-10-16/h14H,3-11H2,1-2H3
InChIKeyXURDFMVTKBNNRE-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.01
Rot. Bonds5

About 3-(N-ethoxy-C-propylcarbonimidoyl)-1-oxaspiro[5.5]undecane-2,4-dione

3-(N-ethoxy-C-propylcarbonimidoyl)-1-oxaspiro[5.5]undecane-2,4-dione (PubChem CID 54489416) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-(N-ethoxy-C-propylcarbonimidoyl)-1-oxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-(N-ethoxy-C-propylcarbonimidoyl)-1-oxaspiro[5.5]undecane-2,4-dione
PubChem CID54489416
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name3-(N-ethoxy-C-propylcarbonimidoyl)-1-oxaspiro[5.5]undecane-2,4-dione
SMILESCCCC(=NOCC)C1C(=O)CC2(CCCCC2)OC1=O
InChIInChI=1S/C16H25NO4/c1-3-8-12(17-20-4-2)14-13(18)11-16(21-15(14)19)9-6-5-7-10-16/h14H,3-11H2,1-2H3
InChIKeyXURDFMVTKBNNRE-UHFFFAOYSA-N
XLogP3.01
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-3-oxobutanoate
CID 46201648
Dimethyl 2-[(4,6,6-trimethyl-4,5-dihydrooxazin-3-yl)methyl]propanedioate
CID 134972759
tert-butyl (3S)-6-butoxy-3-[7-(3-methylbutyl)-4-oxo-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-3-yl]hexanoate
CID 121345454
methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2,4-dioxocyclohexane-1-carboxylate
CID 5093041
methyl 3-((1E)-2-ethoxy-1-propyl-2-azavinyl)-2,4-dioxocyclohexanecarboxylate
CID 6391869
2H-Pyran, tetrahydro-6,6-dimethyl-3-[1-(ethoxyim
CID 23274861
2H-Pyran, tetrahydro-6-cyclopropyl-3-[1-(ethoxyi
CID 23275445
cis-methyl (1S,3R)-3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-2,4-dioxocyclohexane-1-carboxylate
CID 98454923
trans-methyl (1S,3S)-3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-2,4-dioxocyclohexane-1-carboxylate
CID 98454925
trans-methyl (1R,3R)-3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-2,4-dioxocyclohexane-1-carboxylate
CID 98454927
cis-methyl (1R,3S)-3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-2,4-dioxocyclohexane-1-carboxylate
CID 98454929
dimethyl 2-[[(4R)-4,6,6-trimethyl-4,5-dihydrooxazin-3-yl]methyl]propanedioate
CID 101851924

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethoxy-C-propylcarbonimidoyl)-1-oxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-(N-ethoxy-C-propylcarbonimidoyl)-1-oxaspiro[5.5]undecane-2,4-dione (CID 54489416) is 3-(N-ethoxy-C-propylcarbonimidoyl)-1-oxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-(N-ethoxy-C-propylcarbonimidoyl)-1-oxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-(N-ethoxy-C-propylcarbonimidoyl)-1-oxaspiro[5.5]undecane-2,4-dione is CCCC(=NOCC)C1C(=O)CC2(CCCCC2)OC1=O.
What is the InChIKey of 3-(N-ethoxy-C-propylcarbonimidoyl)-1-oxaspiro[5.5]undecane-2,4-dione?
The InChIKey is XURDFMVTKBNNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-3-8-12(17-20-4-2)14-13(18)11-16(21-15(14)19)9-6-5-7-10-16/h14H,3-11H2,1-2H3.
What are the key properties of 3-(N-ethoxy-C-propylcarbonimidoyl)-1-oxaspiro[5.5]undecane-2,4-dione?
3-(N-ethoxy-C-propylcarbonimidoyl)-1-oxaspiro[5.5]undecane-2,4-dione has a molecular weight of 295.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethoxy-C-propylcarbonimidoyl)-1-oxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 54489416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).