1-ethoxy-4-methyliminohexane-2,5-dione

C9H15NO3 — CID 23397368

IUPAC1-ethoxy-4-methyliminohexane-2,5-dione
SMILESCCOCC(=O)C/C(=N/C)C(C)=O
InChIInChI=1S/C9H15NO3/c1-4-13-6-8(12)5-9(10-3)7(2)11/h4-6H2,1-3H3/b10-9-
InChIKeySSRQALFKLZTDLK-KTKRTIGZSA-N
MW185.22 g/mol
LogP0.64
Rot. Bonds6

About 1-ethoxy-4-methyliminohexane-2,5-dione

1-ethoxy-4-methyliminohexane-2,5-dione (PubChem CID 23397368) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 1-ethoxy-4-methyliminohexane-2,5-dione.

Molecular Properties

Compound Name1-ethoxy-4-methyliminohexane-2,5-dione
PubChem CID23397368
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name1-ethoxy-4-methyliminohexane-2,5-dione
SMILESCCOCC(=O)C/C(=N/C)C(C)=O
InChIInChI=1S/C9H15NO3/c1-4-13-6-8(12)5-9(10-3)7(2)11/h4-6H2,1-3H3/b10-9-
InChIKeySSRQALFKLZTDLK-KTKRTIGZSA-N
XLogP0.64
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-ethoxy-3-oxobutanoate
CID 54303951
1-ethoxy-3-(methylamino)propan-2-one
CID 116553693
ethyl 5-ethoxy-2,4-dioxopentanoate
CID 88913008
3-methyliminohexan-2-one
CID 123425712
1-ethoxy-3-ethylsulfanylpropan-2-one
CID 79567290
1-aminooxy-3-ethoxypropan-2-one
CID 163799340
magnesium;1-ethoxypropan-2-one;hydride
CID 173062640
2-ethoxyacetic acid
CID 159744705
bis(4-ethoxybutane-1,3-dione);titanium(2+)
CID 158401883
5-chloro-1-ethoxypentan-2-one
CID 79566492
1-ethoxy-4-ethyl-3-hydroxyhexan-2-one
CID 103458441
1-ethoxypropan-2-one;methyl propanoate
CID 158504783

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-methyliminohexane-2,5-dione?
The IUPAC name of 1-ethoxy-4-methyliminohexane-2,5-dione (CID 23397368) is 1-ethoxy-4-methyliminohexane-2,5-dione.
What is the SMILES notation for 1-ethoxy-4-methyliminohexane-2,5-dione?
The canonical SMILES for 1-ethoxy-4-methyliminohexane-2,5-dione is CCOCC(=O)C/C(=N/C)C(C)=O.
What is the InChIKey of 1-ethoxy-4-methyliminohexane-2,5-dione?
The InChIKey is SSRQALFKLZTDLK-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-13-6-8(12)5-9(10-3)7(2)11/h4-6H2,1-3H3/b10-9-.
What are the key properties of 1-ethoxy-4-methyliminohexane-2,5-dione?
1-ethoxy-4-methyliminohexane-2,5-dione has a molecular weight of 185.22 g/mol, XLogP of 0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-methyliminohexane-2,5-dione is sourced from PubChem (CID 23397368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).