methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2,4-dioxocyclohexane-1-carboxylate

C14H21NO5 — CID 5093041

IUPACmethyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2,4-dioxocyclohexane-1-carboxylate
SMILESCCCC(=NOCC)C1C(=O)CCC(C(=O)OC)C1=O
InChIInChI=1S/C14H21NO5/c1-4-6-10(15-20-5-2)12-11(16)8-7-9(13(12)17)14(18)19-3/h9,12H,4-8H2,1-3H3
InChIKeyUJBBPEOBBWTTJS-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.52
Rot. Bonds6

About methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2,4-dioxocyclohexane-1-carboxylate

methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2,4-dioxocyclohexane-1-carboxylate (PubChem CID 5093041) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2,4-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2,4-dioxocyclohexane-1-carboxylate
PubChem CID5093041
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Namemethyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2,4-dioxocyclohexane-1-carboxylate
SMILESCCCC(=NOCC)C1C(=O)CCC(C(=O)OC)C1=O
InChIInChI=1S/C14H21NO5/c1-4-6-10(15-20-5-2)12-11(16)8-7-9(13(12)17)14(18)19-3/h9,12H,4-8H2,1-3H3
InChIKeyUJBBPEOBBWTTJS-UHFFFAOYSA-N
XLogP1.52
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2,4-dioxocyclohexane-1-carboxylate?
The IUPAC name of methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2,4-dioxocyclohexane-1-carboxylate (CID 5093041) is methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2,4-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2,4-dioxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2,4-dioxocyclohexane-1-carboxylate is CCCC(=NOCC)C1C(=O)CCC(C(=O)OC)C1=O.
What is the InChIKey of methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2,4-dioxocyclohexane-1-carboxylate?
The InChIKey is UJBBPEOBBWTTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-4-6-10(15-20-5-2)12-11(16)8-7-9(13(12)17)14(18)19-3/h9,12H,4-8H2,1-3H3.
What are the key properties of methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2,4-dioxocyclohexane-1-carboxylate?
methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2,4-dioxocyclohexane-1-carboxylate has a molecular weight of 283.32 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2,4-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 5093041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).