methyl (E,4E)-4-hydroxyiminohex-2-enoate

C7H11NO3 — CID 175930636

IUPACmethyl (E,4E)-4-hydroxyiminohex-2-enoate
SMILESCCC(/C=C/C(=O)OC)=N\O
InChIInChI=1S/C7H11NO3/c1-3-6(8-10)4-5-7(9)11-2/h4-5,10H,3H2,1-2H3/b5-4+,8-6+
InChIKeyFCADRYAJSXHRCW-DVBIZMGNSA-N
MW157.17 g/mol
LogP0.96
Rot. Bonds3

About methyl (E,4E)-4-hydroxyiminohex-2-enoate

methyl (E,4E)-4-hydroxyiminohex-2-enoate (PubChem CID 175930636) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl (E,4E)-4-hydroxyiminohex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4E)-4-hydroxyiminohex-2-enoate
PubChem CID175930636
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namemethyl (E,4E)-4-hydroxyiminohex-2-enoate
SMILESCCC(/C=C/C(=O)OC)=N\O
InChIInChI=1S/C7H11NO3/c1-3-6(8-10)4-5-7(9)11-2/h4-5,10H,3H2,1-2H3/b5-4+,8-6+
InChIKeyFCADRYAJSXHRCW-DVBIZMGNSA-N
XLogP0.96
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (E,4E)-4-hydroxyiminohex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E,4E)-5-bromo-4-hydroxyiminopent-2-enoate
CID 24788019
CID 160615105
CID 160615105
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
dimethyl but-2-enedioate;2-ethylbut-2-enoic acid
CID 174801636
dimethyl (Z)-but-2-enedioate;triethoxysilane
CID 174885500
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
4-methoxyiminohex-2-enamide
CID 141284520
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763

Frequently Asked Questions

What is the IUPAC name of methyl (E,4E)-4-hydroxyiminohex-2-enoate?
The IUPAC name of methyl (E,4E)-4-hydroxyiminohex-2-enoate (CID 175930636) is methyl (E,4E)-4-hydroxyiminohex-2-enoate.
What is the SMILES notation for methyl (E,4E)-4-hydroxyiminohex-2-enoate?
The canonical SMILES for methyl (E,4E)-4-hydroxyiminohex-2-enoate is CCC(/C=C/C(=O)OC)=N\O.
What is the InChIKey of methyl (E,4E)-4-hydroxyiminohex-2-enoate?
The InChIKey is FCADRYAJSXHRCW-DVBIZMGNSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-6(8-10)4-5-7(9)11-2/h4-5,10H,3H2,1-2H3/b5-4+,8-6+.
What are the key properties of methyl (E,4E)-4-hydroxyiminohex-2-enoate?
methyl (E,4E)-4-hydroxyiminohex-2-enoate has a molecular weight of 157.17 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4E)-4-hydroxyiminohex-2-enoate is sourced from PubChem (CID 175930636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).