(Z)-2-(3,5-dimethylanilino)oxy-2-methylpent-3-enoic acid

C14H19NO3 — CID 146208631

IUPAC(Z)-2-(3,5-dimethylanilino)oxy-2-methylpent-3-enoic acid
SMILESC/C=C\C(C)(ONc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C14H19NO3/c1-5-6-14(4,13(16)17)18-15-12-8-10(2)7-11(3)9-12/h5-9,15H,1-4H3,(H,16,17)/b6-5-
InChIKeyXIOUERVGPGLRJK-WAYWQWQTSA-N
MW249.31 g/mol
LogP3.07
Rot. Bonds5

About (Z)-2-(3,5-dimethylanilino)oxy-2-methylpent-3-enoic acid

(Z)-2-(3,5-dimethylanilino)oxy-2-methylpent-3-enoic acid (PubChem CID 146208631) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (Z)-2-(3,5-dimethylanilino)oxy-2-methylpent-3-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3,5-dimethylanilino)oxy-2-methylpent-3-enoic acid
PubChem CID146208631
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(Z)-2-(3,5-dimethylanilino)oxy-2-methylpent-3-enoic acid
SMILESC/C=C\C(C)(ONc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C14H19NO3/c1-5-6-14(4,13(16)17)18-15-12-8-10(2)7-11(3)9-12/h5-9,15H,1-4H3,(H,16,17)/b6-5-
InChIKeyXIOUERVGPGLRJK-WAYWQWQTSA-N
XLogP3.07
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (Z)-2-(3,5-dimethylanilino)oxy-2-methylpent-3-enoic acid?
The IUPAC name of (Z)-2-(3,5-dimethylanilino)oxy-2-methylpent-3-enoic acid (CID 146208631) is (Z)-2-(3,5-dimethylanilino)oxy-2-methylpent-3-enoic acid.
What is the SMILES notation for (Z)-2-(3,5-dimethylanilino)oxy-2-methylpent-3-enoic acid?
The canonical SMILES for (Z)-2-(3,5-dimethylanilino)oxy-2-methylpent-3-enoic acid is C/C=C\C(C)(ONc1cc(C)cc(C)c1)C(=O)O.
What is the InChIKey of (Z)-2-(3,5-dimethylanilino)oxy-2-methylpent-3-enoic acid?
The InChIKey is XIOUERVGPGLRJK-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-6-14(4,13(16)17)18-15-12-8-10(2)7-11(3)9-12/h5-9,15H,1-4H3,(H,16,17)/b6-5-.
What are the key properties of (Z)-2-(3,5-dimethylanilino)oxy-2-methylpent-3-enoic acid?
(Z)-2-(3,5-dimethylanilino)oxy-2-methylpent-3-enoic acid has a molecular weight of 249.31 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,5-dimethylanilino)oxy-2-methylpent-3-enoic acid is sourced from PubChem (CID 146208631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).