methyl (E,4E)-4-hydroxyimino-2-methylpent-2-enoate

C7H11NO3 — CID 175930649

IUPACmethyl (E,4E)-4-hydroxyimino-2-methylpent-2-enoate
SMILESCOC(=O)/C(C)=C/C(C)=N/O
InChIInChI=1S/C7H11NO3/c1-5(7(9)11-3)4-6(2)8-10/h4,10H,1-3H3/b5-4+,8-6+
InChIKeyFJGKBDDJDDZHFK-DVBIZMGNSA-N
MW157.17 g/mol
LogP0.96
Rot. Bonds2

About methyl (E,4E)-4-hydroxyimino-2-methylpent-2-enoate

methyl (E,4E)-4-hydroxyimino-2-methylpent-2-enoate (PubChem CID 175930649) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl (E,4E)-4-hydroxyimino-2-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4E)-4-hydroxyimino-2-methylpent-2-enoate
PubChem CID175930649
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namemethyl (E,4E)-4-hydroxyimino-2-methylpent-2-enoate
SMILESCOC(=O)/C(C)=C/C(C)=N/O
InChIInChI=1S/C7H11NO3/c1-5(7(9)11-3)4-6(2)8-10/h4,10H,1-3H3/b5-4+,8-6+
InChIKeyFJGKBDDJDDZHFK-DVBIZMGNSA-N
XLogP0.96
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4E)-4-hydroxyimino-2-methylpent-2-enoate?
The IUPAC name of methyl (E,4E)-4-hydroxyimino-2-methylpent-2-enoate (CID 175930649) is methyl (E,4E)-4-hydroxyimino-2-methylpent-2-enoate.
What is the SMILES notation for methyl (E,4E)-4-hydroxyimino-2-methylpent-2-enoate?
The canonical SMILES for methyl (E,4E)-4-hydroxyimino-2-methylpent-2-enoate is COC(=O)/C(C)=C/C(C)=N/O.
What is the InChIKey of methyl (E,4E)-4-hydroxyimino-2-methylpent-2-enoate?
The InChIKey is FJGKBDDJDDZHFK-DVBIZMGNSA-N. The full InChI is InChI=1S/C7H11NO3/c1-5(7(9)11-3)4-6(2)8-10/h4,10H,1-3H3/b5-4+,8-6+.
What are the key properties of methyl (E,4E)-4-hydroxyimino-2-methylpent-2-enoate?
methyl (E,4E)-4-hydroxyimino-2-methylpent-2-enoate has a molecular weight of 157.17 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4E)-4-hydroxyimino-2-methylpent-2-enoate is sourced from PubChem (CID 175930649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).