methyl (5E)-5-hydroxyimino-2-methylidenepentanoate

C7H11NO3 — CID 165350954

IUPACmethyl (5E)-5-hydroxyimino-2-methylidenepentanoate
SMILESC=C(CC/C=N/O)C(=O)OC
InChIInChI=1S/C7H11NO3/c1-6(7(9)11-2)4-3-5-8-10/h5,10H,1,3-4H2,2H3/b8-5+
InChIKeyLMTLUNHURDQJGW-VMPITWQZSA-N
MW157.17 g/mol
LogP0.96
Rot. Bonds4

About methyl (5E)-5-hydroxyimino-2-methylidenepentanoate

methyl (5E)-5-hydroxyimino-2-methylidenepentanoate (PubChem CID 165350954) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl (5E)-5-hydroxyimino-2-methylidenepentanoate.

Molecular Properties

Compound Namemethyl (5E)-5-hydroxyimino-2-methylidenepentanoate
PubChem CID165350954
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namemethyl (5E)-5-hydroxyimino-2-methylidenepentanoate
SMILESC=C(CC/C=N/O)C(=O)OC
InChIInChI=1S/C7H11NO3/c1-6(7(9)11-2)4-3-5-8-10/h5,10H,1,3-4H2,2H3/b8-5+
InChIKeyLMTLUNHURDQJGW-VMPITWQZSA-N
XLogP0.96
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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 (5E)-5-hydroxyimino-2-methylidenepentanoate?
The IUPAC name of methyl (5E)-5-hydroxyimino-2-methylidenepentanoate (CID 165350954) is methyl (5E)-5-hydroxyimino-2-methylidenepentanoate.
What is the SMILES notation for methyl (5E)-5-hydroxyimino-2-methylidenepentanoate?
The canonical SMILES for methyl (5E)-5-hydroxyimino-2-methylidenepentanoate is C=C(CC/C=N/O)C(=O)OC.
What is the InChIKey of methyl (5E)-5-hydroxyimino-2-methylidenepentanoate?
The InChIKey is LMTLUNHURDQJGW-VMPITWQZSA-N. The full InChI is InChI=1S/C7H11NO3/c1-6(7(9)11-2)4-3-5-8-10/h5,10H,1,3-4H2,2H3/b8-5+.
What are the key properties of methyl (5E)-5-hydroxyimino-2-methylidenepentanoate?
methyl (5E)-5-hydroxyimino-2-methylidenepentanoate has a molecular weight of 157.17 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-hydroxyimino-2-methylidenepentanoate is sourced from PubChem (CID 165350954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).