propyl (2Z)-2-hydroxyimino-3-methylbutanoate

C8H15NO3 — CID 88776782

IUPACpropyl (2Z)-2-hydroxyimino-3-methylbutanoate
SMILESCCCOC(=O)/C(=N\O)C(C)C
InChIInChI=1S/C8H15NO3/c1-4-5-12-8(10)7(9-11)6(2)3/h6,11H,4-5H2,1-3H3/b9-7-
InChIKeyVZWXZWNGJLFHRY-CLFYSBASSA-N
MW173.21 g/mol
LogP1.43
Rot. Bonds4

About propyl (2Z)-2-hydroxyimino-3-methylbutanoate

propyl (2Z)-2-hydroxyimino-3-methylbutanoate (PubChem CID 88776782) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is propyl (2Z)-2-hydroxyimino-3-methylbutanoate.

Molecular Properties

Compound Namepropyl (2Z)-2-hydroxyimino-3-methylbutanoate
PubChem CID88776782
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Namepropyl (2Z)-2-hydroxyimino-3-methylbutanoate
SMILESCCCOC(=O)/C(=N\O)C(C)C
InChIInChI=1S/C8H15NO3/c1-4-5-12-8(10)7(9-11)6(2)3/h6,11H,4-5H2,1-3H3/b9-7-
InChIKeyVZWXZWNGJLFHRY-CLFYSBASSA-N
XLogP1.43
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of propyl (2Z)-2-hydroxyimino-3-methylbutanoate?
The IUPAC name of propyl (2Z)-2-hydroxyimino-3-methylbutanoate (CID 88776782) is propyl (2Z)-2-hydroxyimino-3-methylbutanoate.
What is the SMILES notation for propyl (2Z)-2-hydroxyimino-3-methylbutanoate?
The canonical SMILES for propyl (2Z)-2-hydroxyimino-3-methylbutanoate is CCCOC(=O)/C(=N\O)C(C)C.
What is the InChIKey of propyl (2Z)-2-hydroxyimino-3-methylbutanoate?
The InChIKey is VZWXZWNGJLFHRY-CLFYSBASSA-N. The full InChI is InChI=1S/C8H15NO3/c1-4-5-12-8(10)7(9-11)6(2)3/h6,11H,4-5H2,1-3H3/b9-7-.
What are the key properties of propyl (2Z)-2-hydroxyimino-3-methylbutanoate?
propyl (2Z)-2-hydroxyimino-3-methylbutanoate has a molecular weight of 173.21 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2Z)-2-hydroxyimino-3-methylbutanoate is sourced from PubChem (CID 88776782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).