3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-6,6-dimethyloxane-2,4-dione

C13H21NO4 — CID 23274861

IUPAC3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-6,6-dimethyloxane-2,4-dione
SMILESCCC/C(=N/OCC)C1C(=O)CC(C)(C)OC1=O
InChIInChI=1S/C13H21NO4/c1-5-7-9(14-17-6-2)11-10(15)8-13(3,4)18-12(11)16/h11H,5-8H2,1-4H3/b14-9-
InChIKeyRNWMNBJJTJZDCH-ZROIWOOFSA-N
MW255.31 g/mol
LogP2.09
Rot. Bonds5

About 3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-6,6-dimethyloxane-2,4-dione

3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-6,6-dimethyloxane-2,4-dione (PubChem CID 23274861) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-6,6-dimethyloxane-2,4-dione.

Molecular Properties

Compound Name3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-6,6-dimethyloxane-2,4-dione
PubChem CID23274861
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-6,6-dimethyloxane-2,4-dione
SMILESCCC/C(=N/OCC)C1C(=O)CC(C)(C)OC1=O
InChIInChI=1S/C13H21NO4/c1-5-7-9(14-17-6-2)11-10(15)8-13(3,4)18-12(11)16/h11H,5-8H2,1-4H3/b14-9-
InChIKeyRNWMNBJJTJZDCH-ZROIWOOFSA-N
XLogP2.09
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.09
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
3a[1a(Ethoxyimino)butyl]a1aoxaspiro[5.5]undecanea2,4adione
CID 54489416
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-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-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-6,6-dimethyloxane-2,4-dione?
The IUPAC name of 3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-6,6-dimethyloxane-2,4-dione (CID 23274861) is 3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-6,6-dimethyloxane-2,4-dione.
What is the SMILES notation for 3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-6,6-dimethyloxane-2,4-dione?
The canonical SMILES for 3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-6,6-dimethyloxane-2,4-dione is CCC/C(=N/OCC)C1C(=O)CC(C)(C)OC1=O.
What is the InChIKey of 3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-6,6-dimethyloxane-2,4-dione?
The InChIKey is RNWMNBJJTJZDCH-ZROIWOOFSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-7-9(14-17-6-2)11-10(15)8-13(3,4)18-12(11)16/h11H,5-8H2,1-4H3/b14-9-.
What are the key properties of 3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-6,6-dimethyloxane-2,4-dione?
3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-6,6-dimethyloxane-2,4-dione has a molecular weight of 255.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-6,6-dimethyloxane-2,4-dione is sourced from PubChem (CID 23274861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).