5-(4-hydroxy-2,5-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid

C15H21NO4 — CID 106953481

IUPAC5-(4-hydroxy-2,5-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1cc(NC(=O)CC(C)(C)CC(=O)O)c(C)cc1O
InChIInChI=1S/C15H21NO4/c1-9-6-12(17)10(2)5-11(9)16-13(18)7-15(3,4)8-14(19)20/h5-6,17H,7-8H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyAZMRXPCHQLXJNR-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.84
Rot. Bonds5

About 5-(4-hydroxy-2,5-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid

5-(4-hydroxy-2,5-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 106953481) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-(4-hydroxy-2,5-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-hydroxy-2,5-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID106953481
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name5-(4-hydroxy-2,5-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1cc(NC(=O)CC(C)(C)CC(=O)O)c(C)cc1O
InChIInChI=1S/C15H21NO4/c1-9-6-12(17)10(2)5-11(9)16-13(18)7-15(3,4)8-14(19)20/h5-6,17H,7-8H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyAZMRXPCHQLXJNR-UHFFFAOYSA-N
XLogP2.84
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 5070588
5-(4-bromo-2,6-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 47303447
N-(4-hydroxy-2,5-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 106834745
4-amino-N-(4-hydroxy-2,5-dimethylphenyl)butanamide
CID 106954356
tert-butyl N-(4-hydroxy-2,5-dimethylphenyl)carbamate
CID 10609921
N-(4-hydroxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)acetamide
CID 106954515
5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 60699322
5-[(6-chloro-5-methyl-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 114049207
N-(4-hydroxy-2,5-dimethylphenyl)-2-(3-hydroxyphenyl)acetamide
CID 106834834
3,3-dimethyl-5-oxo-5-[2-(trifluoromethyl)anilino]pentanoic acid
CID 60699495
2-(2,6-difluorophenyl)-N-(4-hydroxy-2,5-dimethylphenyl)acetamide
CID 106834565
5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119137875

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-2,5-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-hydroxy-2,5-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid (CID 106953481) is 5-(4-hydroxy-2,5-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-hydroxy-2,5-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-hydroxy-2,5-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid is Cc1cc(NC(=O)CC(C)(C)CC(=O)O)c(C)cc1O.
What is the InChIKey of 5-(4-hydroxy-2,5-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is AZMRXPCHQLXJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-9-6-12(17)10(2)5-11(9)16-13(18)7-15(3,4)8-14(19)20/h5-6,17H,7-8H2,1-4H3,(H,16,18)(H,19,20).
What are the key properties of 5-(4-hydroxy-2,5-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid?
5-(4-hydroxy-2,5-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-2,5-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 106953481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).