ethyl (3E)-5-acetyloxy-3-methoxyimino-4,4-dimethylpentanoate

C12H21NO5 — CID 164676556

IUPACethyl (3E)-5-acetyloxy-3-methoxyimino-4,4-dimethylpentanoate
SMILESCCOC(=O)C/C(=N\OC)C(C)(C)COC(C)=O
InChIInChI=1S/C12H21NO5/c1-6-17-11(15)7-10(13-16-5)12(3,4)8-18-9(2)14/h6-8H2,1-5H3/b13-10+
InChIKeyUMXSACPXSHKLQH-JLHYYAGUSA-N
MW259.30 g/mol
LogP1.53
Rot. Bonds7

About ethyl (3E)-5-acetyloxy-3-methoxyimino-4,4-dimethylpentanoate

ethyl (3E)-5-acetyloxy-3-methoxyimino-4,4-dimethylpentanoate (PubChem CID 164676556) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is ethyl (3E)-5-acetyloxy-3-methoxyimino-4,4-dimethylpentanoate.

Molecular Properties

Compound Nameethyl (3E)-5-acetyloxy-3-methoxyimino-4,4-dimethylpentanoate
PubChem CID164676556
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nameethyl (3E)-5-acetyloxy-3-methoxyimino-4,4-dimethylpentanoate
SMILESCCOC(=O)C/C(=N\OC)C(C)(C)COC(C)=O
InChIInChI=1S/C12H21NO5/c1-6-17-11(15)7-10(13-16-5)12(3,4)8-18-9(2)14/h6-8H2,1-5H3/b13-10+
InChIKeyUMXSACPXSHKLQH-JLHYYAGUSA-N
XLogP1.53
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3E)-3-methoxyimino-4,4-dimethylpentanoate
CID 164673152
Methyl 3-methoxyimino-4,4-dimethylpentanoate
CID 87786703
Methyl 2-methoxyimino-2-(4-methyloxan-4-yl)acetate
CID 140078694
Ethyl 2-methoxyimino-2-(oxan-4-yl)acetate
CID 140078858
methyl (2Z)-2-(4-ethyloxan-4-yl)-2-methoxyiminoacetate
CID 143079623

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-5-acetyloxy-3-methoxyimino-4,4-dimethylpentanoate?
The IUPAC name of ethyl (3E)-5-acetyloxy-3-methoxyimino-4,4-dimethylpentanoate (CID 164676556) is ethyl (3E)-5-acetyloxy-3-methoxyimino-4,4-dimethylpentanoate.
What is the SMILES notation for ethyl (3E)-5-acetyloxy-3-methoxyimino-4,4-dimethylpentanoate?
The canonical SMILES for ethyl (3E)-5-acetyloxy-3-methoxyimino-4,4-dimethylpentanoate is CCOC(=O)C/C(=N\OC)C(C)(C)COC(C)=O.
What is the InChIKey of ethyl (3E)-5-acetyloxy-3-methoxyimino-4,4-dimethylpentanoate?
The InChIKey is UMXSACPXSHKLQH-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H21NO5/c1-6-17-11(15)7-10(13-16-5)12(3,4)8-18-9(2)14/h6-8H2,1-5H3/b13-10+.
What are the key properties of ethyl (3E)-5-acetyloxy-3-methoxyimino-4,4-dimethylpentanoate?
ethyl (3E)-5-acetyloxy-3-methoxyimino-4,4-dimethylpentanoate has a molecular weight of 259.30 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-5-acetyloxy-3-methoxyimino-4,4-dimethylpentanoate is sourced from PubChem (CID 164676556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).