2-[3-(hydroxyiminomethyl)phenoxy]butanoate

C11H12NO4- — CID 57368913

IUPAC2-[3-(hydroxyiminomethyl)phenoxy]butanoate
SMILESCCC(Oc1cccc(C=NO)c1)C(=O)[O-]
InChIInChI=1S/C11H13NO4/c1-2-10(11(13)14)16-9-5-3-4-8(6-9)7-12-15/h3-7,10,15H,2H2,1H3,(H,13,14)/p-1
InChIKeyXXRSDEFTMFBFMU-UHFFFAOYSA-M
MW222.22 g/mol
LogP0.40
Rot. Bonds5

About 2-[3-(hydroxyiminomethyl)phenoxy]butanoate

2-[3-(hydroxyiminomethyl)phenoxy]butanoate (PubChem CID 57368913) has the molecular formula C11H12NO4- and a molecular weight of 222.22 g/mol. Its IUPAC name is 2-[3-(hydroxyiminomethyl)phenoxy]butanoate.

Molecular Properties

Compound Name2-[3-(hydroxyiminomethyl)phenoxy]butanoate
PubChem CID57368913
Molecular FormulaC11H12NO4-
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name2-[3-(hydroxyiminomethyl)phenoxy]butanoate
SMILESCCC(Oc1cccc(C=NO)c1)C(=O)[O-]
InChIInChI=1S/C11H13NO4/c1-2-10(11(13)14)16-9-5-3-4-8(6-9)7-12-15/h3-7,10,15H,2H2,1H3,(H,13,14)/p-1
InChIKeyXXRSDEFTMFBFMU-UHFFFAOYSA-M
XLogP0.40
TPSA81.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[3-(hydroxyiminomethyl)phenoxy]butanoate 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

(2R)-2-(3-methoxyphenoxy)butanoate
CID 7022552
2-(3,5-dihydroxyphenoxy)butanoate
CID 18940228
(2S)-2-(4-methoxyphenoxy)butanoate
CID 7269180
(NZ)-N-[[3-(4-methoxyphenoxy)phenyl]methylidene]hydroxylamine
CID 59496691
(2S)-2-(4-fluorophenoxy)butanoate
CID 7269182
2-(3-methylphenoxy)butanoic acid
CID 4778922
(2S)-2-(3-aminophenoxy)butanoic acid
CID 40788014
ethane;(NE)-N-[[3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine
CID 171091545
3-[(1R)-1-carboxypropoxy]benzoic acid
CID 73424719
(NE)-N-[[3-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 42203886
N-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22682067
sodium 2-phenoxypentanoate
CID 59946136

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxyiminomethyl)phenoxy]butanoate?
The IUPAC name of 2-[3-(hydroxyiminomethyl)phenoxy]butanoate (CID 57368913) is 2-[3-(hydroxyiminomethyl)phenoxy]butanoate.
What is the SMILES notation for 2-[3-(hydroxyiminomethyl)phenoxy]butanoate?
The canonical SMILES for 2-[3-(hydroxyiminomethyl)phenoxy]butanoate is CCC(Oc1cccc(C=NO)c1)C(=O)[O-].
What is the InChIKey of 2-[3-(hydroxyiminomethyl)phenoxy]butanoate?
The InChIKey is XXRSDEFTMFBFMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO4/c1-2-10(11(13)14)16-9-5-3-4-8(6-9)7-12-15/h3-7,10,15H,2H2,1H3,(H,13,14)/p-1.
What are the key properties of 2-[3-(hydroxyiminomethyl)phenoxy]butanoate?
2-[3-(hydroxyiminomethyl)phenoxy]butanoate has a molecular weight of 222.22 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxyiminomethyl)phenoxy]butanoate is sourced from PubChem (CID 57368913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).