[(E)-(4-hydroxyphenyl)methylideneamino] 3,3-dimethylbutanoate

C13H17NO3 — CID 135908260

IUPAC[(E)-(4-hydroxyphenyl)methylideneamino] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)O/N=C/c1ccc(O)cc1
InChIInChI=1S/C13H17NO3/c1-13(2,3)8-12(16)17-14-9-10-4-6-11(15)7-5-10/h4-7,9,15H,8H2,1-3H3/b14-9+
InChIKeyIRHAIEVALGHVLW-NTEUORMPSA-N
MW235.28 g/mol
LogP2.71
Rot. Bonds3

About [(E)-(4-hydroxyphenyl)methylideneamino] 3,3-dimethylbutanoate

[(E)-(4-hydroxyphenyl)methylideneamino] 3,3-dimethylbutanoate (PubChem CID 135908260) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is [(E)-(4-hydroxyphenyl)methylideneamino] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(E)-(4-hydroxyphenyl)methylideneamino] 3,3-dimethylbutanoate
PubChem CID135908260
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name[(E)-(4-hydroxyphenyl)methylideneamino] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)O/N=C/c1ccc(O)cc1
InChIInChI=1S/C13H17NO3/c1-13(2,3)8-12(16)17-14-9-10-4-6-11(15)7-5-10/h4-7,9,15H,8H2,1-3H3/b14-9+
InChIKeyIRHAIEVALGHVLW-NTEUORMPSA-N
XLogP2.71
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxybenzaldehyde oxime
CID 135408704
(Z)-(4-hydroxyphenyl)acetaldehyde oxime
CID 5459810
[(E)-(4-hydroxyphenyl)methylideneamino] cyclohexanecarboxylate
CID 135616914
5-(Tert-butyl)-2-hydroxybenzenecarbaldehyde oxime
CID 135476806
4-Hydroxyphenylacetaldoxime
CID 5460411
3-[(~{E})-(4-hydroxyphenyl)methylideneamino]oxypropanoic acid
CID 155289227
3-Fluoro-4-hydroxybenzaldehyde O-(cyclohexylcarbonyl)oxime
CID 135566317
(4E)-4-(4-hydroxybenzylidene)-3-methyl-1,2-oxazol-5(4H)-one
CID 135460617
4-[(Propylimino)methyl]benzenol
CID 3609105
4-hydroxybenzaldehyde O-benzoyloxime
CID 135572086
[(E)-(4-hydroxyphenyl)methylideneamino] cyclopentanecarboxylate
CID 135616913
Benzaldehyde, 4-hydroxy-, oxime
CID 219130

Frequently Asked Questions

What is the IUPAC name of [(E)-(4-hydroxyphenyl)methylideneamino] 3,3-dimethylbutanoate?
The IUPAC name of [(E)-(4-hydroxyphenyl)methylideneamino] 3,3-dimethylbutanoate (CID 135908260) is [(E)-(4-hydroxyphenyl)methylideneamino] 3,3-dimethylbutanoate.
What is the SMILES notation for [(E)-(4-hydroxyphenyl)methylideneamino] 3,3-dimethylbutanoate?
The canonical SMILES for [(E)-(4-hydroxyphenyl)methylideneamino] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)O/N=C/c1ccc(O)cc1.
What is the InChIKey of [(E)-(4-hydroxyphenyl)methylideneamino] 3,3-dimethylbutanoate?
The InChIKey is IRHAIEVALGHVLW-NTEUORMPSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)8-12(16)17-14-9-10-4-6-11(15)7-5-10/h4-7,9,15H,8H2,1-3H3/b14-9+.
What are the key properties of [(E)-(4-hydroxyphenyl)methylideneamino] 3,3-dimethylbutanoate?
[(E)-(4-hydroxyphenyl)methylideneamino] 3,3-dimethylbutanoate has a molecular weight of 235.28 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-hydroxyphenyl)methylideneamino] 3,3-dimethylbutanoate is sourced from PubChem (CID 135908260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).