ethyl (2E)-2-hydroxyimino-3-methylbutanoate

C7H13NO3 — CID 11094910

IUPACethyl (2E)-2-hydroxyimino-3-methylbutanoate
SMILESCCOC(=O)/C(=N/O)C(C)C
InChIInChI=1S/C7H13NO3/c1-4-11-7(9)6(8-10)5(2)3/h5,10H,4H2,1-3H3/b8-6+
InChIKeyIUJVPONWKDKNTP-SOFGYWHQSA-N
MW159.18 g/mol
LogP1.04
Rot. Bonds3

About ethyl (2E)-2-hydroxyimino-3-methylbutanoate

ethyl (2E)-2-hydroxyimino-3-methylbutanoate (PubChem CID 11094910) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is ethyl (2E)-2-hydroxyimino-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-hydroxyimino-3-methylbutanoate
PubChem CID11094910
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Nameethyl (2E)-2-hydroxyimino-3-methylbutanoate
SMILESCCOC(=O)/C(=N/O)C(C)C
InChIInChI=1S/C7H13NO3/c1-4-11-7(9)6(8-10)5(2)3/h5,10H,4H2,1-3H3/b8-6+
InChIKeyIUJVPONWKDKNTP-SOFGYWHQSA-N
XLogP1.04
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-hydroxyimino-4-methyl-3-pentoxypentanoate
CID 172723618
ethyl 2-hydroxyiminopropanoate
CID 6399798
ethyl (2E)-2-amino-2-hydroxyiminoacetate
CID 6411350
CID 159370772
CID 159370772
acetic acid;diethyl 2-hydroxyiminopropanedioate
CID 6400145
ethyl 2-oxopropanoate;nitrous acid
CID 174912891
diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate
CID 11096459
ethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate
CID 177307724
ethyl 3-amino-2,4-dimethylpent-2-enoate
CID 175523894
ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate
CID 46222834
ethyl (2E)-2-hydroxyiminobut-3-enoate
CID 138059477
ethyl 4-amino-4-hydroxyimino-3-methylbutanoate
CID 173470343

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-hydroxyimino-3-methylbutanoate?
The IUPAC name of ethyl (2E)-2-hydroxyimino-3-methylbutanoate (CID 11094910) is ethyl (2E)-2-hydroxyimino-3-methylbutanoate.
What is the SMILES notation for ethyl (2E)-2-hydroxyimino-3-methylbutanoate?
The canonical SMILES for ethyl (2E)-2-hydroxyimino-3-methylbutanoate is CCOC(=O)/C(=N/O)C(C)C.
What is the InChIKey of ethyl (2E)-2-hydroxyimino-3-methylbutanoate?
The InChIKey is IUJVPONWKDKNTP-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H13NO3/c1-4-11-7(9)6(8-10)5(2)3/h5,10H,4H2,1-3H3/b8-6+.
What are the key properties of ethyl (2E)-2-hydroxyimino-3-methylbutanoate?
ethyl (2E)-2-hydroxyimino-3-methylbutanoate has a molecular weight of 159.18 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-hydroxyimino-3-methylbutanoate is sourced from PubChem (CID 11094910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).