ethyl (4E)-2-ethyl-3-hydroxy-4-phenylmethoxyiminobutanoate

C15H21NO4 — CID 177474730

IUPACethyl (4E)-2-ethyl-3-hydroxy-4-phenylmethoxyiminobutanoate
SMILESCCOC(=O)C(CC)C(O)/C=N/OCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-3-13(15(18)19-4-2)14(17)10-16-20-11-12-8-6-5-7-9-12/h5-10,13-14,17H,3-4,11H2,1-2H3/b16-10+
InChIKeyLXUVMRBRZDQQQP-MHWRWJLKSA-N
MW279.34 g/mol
LogP2.14
Rot. Bonds8

About ethyl (4E)-2-ethyl-3-hydroxy-4-phenylmethoxyiminobutanoate

ethyl (4E)-2-ethyl-3-hydroxy-4-phenylmethoxyiminobutanoate (PubChem CID 177474730) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl (4E)-2-ethyl-3-hydroxy-4-phenylmethoxyiminobutanoate.

Molecular Properties

Compound Nameethyl (4E)-2-ethyl-3-hydroxy-4-phenylmethoxyiminobutanoate
PubChem CID177474730
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameethyl (4E)-2-ethyl-3-hydroxy-4-phenylmethoxyiminobutanoate
SMILESCCOC(=O)C(CC)C(O)/C=N/OCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-3-13(15(18)19-4-2)14(17)10-16-20-11-12-8-6-5-7-9-12/h5-10,13-14,17H,3-4,11H2,1-2H3/b16-10+
InChIKeyLXUVMRBRZDQQQP-MHWRWJLKSA-N
XLogP2.14
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S,3S,4E)-3-hydroxy-4-phenylmethoxyimino-2-phenylsulfanylbutanoate
CID 25018944
ethyl 3-(phenylmethoxyiminomethyl)heptanoate
CID 86614681
ethyl 3-[(E)-phenylmethoxyiminomethyl]heptanoate
CID 87854885
ethoxy-oxo-[(4R,5R,6S,7E)-4,5,6-trihydroxy-7-phenylmethoxyiminoheptan-2-yl]phosphanium
CID 134524632
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
ethyl (E)-4-hydroxy-4-phenyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylbut-2-enoate
CID 177444014
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
ethyl 2,4,5-trifluoro-3-[(E)-phenylmethoxyiminomethyl]benzoate
CID 21041174
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (3R)-2-hydroxy-3-phenylmethoxybutanedioate
CID 173467023

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-2-ethyl-3-hydroxy-4-phenylmethoxyiminobutanoate?
The IUPAC name of ethyl (4E)-2-ethyl-3-hydroxy-4-phenylmethoxyiminobutanoate (CID 177474730) is ethyl (4E)-2-ethyl-3-hydroxy-4-phenylmethoxyiminobutanoate.
What is the SMILES notation for ethyl (4E)-2-ethyl-3-hydroxy-4-phenylmethoxyiminobutanoate?
The canonical SMILES for ethyl (4E)-2-ethyl-3-hydroxy-4-phenylmethoxyiminobutanoate is CCOC(=O)C(CC)C(O)/C=N/OCc1ccccc1.
What is the InChIKey of ethyl (4E)-2-ethyl-3-hydroxy-4-phenylmethoxyiminobutanoate?
The InChIKey is LXUVMRBRZDQQQP-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-13(15(18)19-4-2)14(17)10-16-20-11-12-8-6-5-7-9-12/h5-10,13-14,17H,3-4,11H2,1-2H3/b16-10+.
What are the key properties of ethyl (4E)-2-ethyl-3-hydroxy-4-phenylmethoxyiminobutanoate?
ethyl (4E)-2-ethyl-3-hydroxy-4-phenylmethoxyiminobutanoate has a molecular weight of 279.34 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-2-ethyl-3-hydroxy-4-phenylmethoxyiminobutanoate is sourced from PubChem (CID 177474730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).