[(3E)-3-methoxyimino-2,2-dimethylbutyl] acetate

C9H17NO3 — CID 164677609

IUPAC[(3E)-3-methoxyimino-2,2-dimethylbutyl] acetate
SMILESCO/N=C(\C)C(C)(C)COC(C)=O
InChIInChI=1S/C9H17NO3/c1-7(10-12-5)9(3,4)6-13-8(2)11/h6H2,1-5H3/b10-7+
InChIKeyKKDBTMANYWRGSZ-JXMROGBWSA-N
MW187.24 g/mol
LogP1.60
Rot. Bonds4

About [(3E)-3-methoxyimino-2,2-dimethylbutyl] acetate

[(3E)-3-methoxyimino-2,2-dimethylbutyl] acetate (PubChem CID 164677609) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is [(3E)-3-methoxyimino-2,2-dimethylbutyl] acetate.

Molecular Properties

Compound Name[(3E)-3-methoxyimino-2,2-dimethylbutyl] acetate
PubChem CID164677609
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name[(3E)-3-methoxyimino-2,2-dimethylbutyl] acetate
SMILESCO/N=C(\C)C(C)(C)COC(C)=O
InChIInChI=1S/C9H17NO3/c1-7(10-12-5)9(3,4)6-13-8(2)11/h6H2,1-5H3/b10-7+
InChIKeyKKDBTMANYWRGSZ-JXMROGBWSA-N
XLogP1.60
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3Z)-4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate
CID 88811352
[(3E)-4-fluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate
CID 88812065
(4-Fluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate
CID 88812066
[(3E)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate
CID 88812810
(4,4-Difluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate
CID 88812811
Ethyl 4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate
CID 152752530
[(3E)-2-ethyl-3-methoxyiminobutyl] acetate
CID 11679944
[(3E)-3-hydroxyimino-2,2-dimethylbutyl] acetate
CID 13458928
[(3E)-3-methoxyimino-2-methylbutyl] acetate
CID 135055774
ethyl (3E)-3-methoxyimino-4,4-dimethylpentanoate
CID 164673152
(3,4,4-trimethyl-5H-1,2-oxazol-5-yl) acetate
CID 21791098
3,3-Dimethylbutyl 3-iminobutanoate
CID 54201171

Frequently Asked Questions

What is the IUPAC name of [(3E)-3-methoxyimino-2,2-dimethylbutyl] acetate?
The IUPAC name of [(3E)-3-methoxyimino-2,2-dimethylbutyl] acetate (CID 164677609) is [(3E)-3-methoxyimino-2,2-dimethylbutyl] acetate.
What is the SMILES notation for [(3E)-3-methoxyimino-2,2-dimethylbutyl] acetate?
The canonical SMILES for [(3E)-3-methoxyimino-2,2-dimethylbutyl] acetate is CO/N=C(\C)C(C)(C)COC(C)=O.
What is the InChIKey of [(3E)-3-methoxyimino-2,2-dimethylbutyl] acetate?
The InChIKey is KKDBTMANYWRGSZ-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(10-12-5)9(3,4)6-13-8(2)11/h6H2,1-5H3/b10-7+.
What are the key properties of [(3E)-3-methoxyimino-2,2-dimethylbutyl] acetate?
[(3E)-3-methoxyimino-2,2-dimethylbutyl] acetate has a molecular weight of 187.24 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-methoxyimino-2,2-dimethylbutyl] acetate is sourced from PubChem (CID 164677609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).