ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate

C12H14N2O4 — CID 139266120

IUPACethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate
SMILESCCOC(=O)/C(C/C(=N/O)c1ccccc1)=N\O
InChIInChI=1S/C12H14N2O4/c1-2-18-12(15)11(14-17)8-10(13-16)9-6-4-3-5-7-9/h3-7,16-17H,2,8H2,1H3/b13-10-,14-11-
InChIKeyIMOADAOBCFRHMQ-WGYBXSNTSA-N
MW250.25 g/mol
LogP1.65
Rot. Bonds5

About ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate

ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate (PubChem CID 139266120) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate
PubChem CID139266120
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Nameethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate
SMILESCCOC(=O)/C(C/C(=N/O)c1ccccc1)=N\O
InChIInChI=1S/C12H14N2O4/c1-2-18-12(15)11(14-17)8-10(13-16)9-6-4-3-5-7-9/h3-7,16-17H,2,8H2,1H3/b13-10-,14-11-
InChIKeyIMOADAOBCFRHMQ-WGYBXSNTSA-N
XLogP1.65
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2Z)-2-hydroxyimino-2-phenylacetate
CID 15075005
(NZ)-N-[(3E)-3-hydroxyimino-1,3-diphenylpropylidene]hydroxylamine
CID 6297502
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl N-hydroxy-2-oxo-2-phenylethanimidate
CID 163663046
methyl 5-hydroxyimino-5-phenylpentanoate
CID 85308138
1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate
CID 88776427
ethyl 2-phenyliminobutanoate
CID 158237119
ethyl 2-(acetylhydrazinylidene)-2-phenylacetate
CID 90720670
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate
CID 54729638

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate?
The IUPAC name of ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate (CID 139266120) is ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate.
What is the SMILES notation for ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate?
The canonical SMILES for ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate is CCOC(=O)/C(C/C(=N/O)c1ccccc1)=N\O.
What is the InChIKey of ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate?
The InChIKey is IMOADAOBCFRHMQ-WGYBXSNTSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-18-12(15)11(14-17)8-10(13-16)9-6-4-3-5-7-9/h3-7,16-17H,2,8H2,1H3/b13-10-,14-11-.
What are the key properties of ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate?
ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate has a molecular weight of 250.25 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate is sourced from PubChem (CID 139266120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).