2-[1-ethoxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxyimino-2-(furan-2-yl)acetic acid

C16H21NO8 — CID 54070647

IUPAC2-[1-ethoxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxyimino-2-(furan-2-yl)acetic acid
SMILESCCOC(=O)C(C)(ON=C(C(=O)O)c1ccco1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO8/c1-6-22-13(20)16(5,14(21)24-15(2,3)4)25-17-11(12(18)19)10-8-7-9-23-10/h7-9H,6H2,1-5H3,(H,18,19)
InChIKeyMGEMXLCIPASMHW-UHFFFAOYSA-N
MW355.34 g/mol
LogP1.75
Rot. Bonds7

About 2-[1-ethoxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxyimino-2-(furan-2-yl)acetic acid

2-[1-ethoxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxyimino-2-(furan-2-yl)acetic acid (PubChem CID 54070647) has the molecular formula C16H21NO8 and a molecular weight of 355.34 g/mol. Its IUPAC name is 2-[1-ethoxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxyimino-2-(furan-2-yl)acetic acid.

Molecular Properties

Compound Name2-[1-ethoxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxyimino-2-(furan-2-yl)acetic acid
PubChem CID54070647
Molecular FormulaC16H21NO8
Molecular Weight355.34 g/mol
Exact Mass355.13
IUPAC Name2-[1-ethoxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxyimino-2-(furan-2-yl)acetic acid
SMILESCCOC(=O)C(C)(ON=C(C(=O)O)c1ccco1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO8/c1-6-22-13(20)16(5,14(21)24-15(2,3)4)25-17-11(12(18)19)10-8-7-9-23-10/h7-9H,6H2,1-5H3,(H,18,19)
InChIKeyMGEMXLCIPASMHW-UHFFFAOYSA-N
XLogP1.75
TPSA124.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze 2-[1-ethoxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxyimino-2-(furan-2-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethoxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxyimino-2-(furan-2-yl)acetic acid?
The IUPAC name of 2-[1-ethoxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxyimino-2-(furan-2-yl)acetic acid (CID 54070647) is 2-[1-ethoxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxyimino-2-(furan-2-yl)acetic acid.
What is the SMILES notation for 2-[1-ethoxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxyimino-2-(furan-2-yl)acetic acid?
The canonical SMILES for 2-[1-ethoxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxyimino-2-(furan-2-yl)acetic acid is CCOC(=O)C(C)(ON=C(C(=O)O)c1ccco1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[1-ethoxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxyimino-2-(furan-2-yl)acetic acid?
The InChIKey is MGEMXLCIPASMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO8/c1-6-22-13(20)16(5,14(21)24-15(2,3)4)25-17-11(12(18)19)10-8-7-9-23-10/h7-9H,6H2,1-5H3,(H,18,19).
What are the key properties of 2-[1-ethoxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxyimino-2-(furan-2-yl)acetic acid?
2-[1-ethoxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxyimino-2-(furan-2-yl)acetic acid has a molecular weight of 355.34 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethoxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxyimino-2-(furan-2-yl)acetic acid is sourced from PubChem (CID 54070647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).