4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid

C15H22O4 — CID 139839087

IUPAC4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid
SMILESCc1cc(OCCCC(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C15H22O4/c1-10-8-11(19-7-5-6-13(16)17)9-12(14(10)18)15(2,3)4/h8-9,18H,5-7H2,1-4H3,(H,16,17)
InChIKeyMCJIOYXPZDDOMB-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.24
Rot. Bonds5

About 4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid

4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid (PubChem CID 139839087) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid.

Molecular Properties

Compound Name4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid
PubChem CID139839087
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid
SMILESCc1cc(OCCCC(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C15H22O4/c1-10-8-11(19-7-5-6-13(16)17)9-12(14(10)18)15(2,3)4/h8-9,18H,5-7H2,1-4H3,(H,16,17)
InChIKeyMCJIOYXPZDDOMB-UHFFFAOYSA-N
XLogP3.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
2,6-ditert-butyl-4-decoxyphenol
CID 18417198
2,6-ditert-butyl-4-(2-hydroxyethoxy)phenol
CID 22769816
4-(3,5-dimethoxyphenoxy)butanoic acid
CID 43351586
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl-trimethylazanium bromide
CID 139775534
11-(3,5-dihydroxyphenoxy)undecanoic acid
CID 42626374
4-(4-tert-butyl-5-hydroxy-2-methylphenyl)butanoic acid
CID 117379432
2-[3-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 58260457
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876
4-(3,5-ditert-butyl-4-hydroxyphenoxy)butanenitrile
CID 15027734
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;ethene;formaldehyde
CID 158902854
3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propanoic acid
CID 11273322

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid?
The IUPAC name of 4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid (CID 139839087) is 4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid.
What is the SMILES notation for 4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid?
The canonical SMILES for 4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid is Cc1cc(OCCCC(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid?
The InChIKey is MCJIOYXPZDDOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-10-8-11(19-7-5-6-13(16)17)9-12(14(10)18)15(2,3)4/h8-9,18H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid?
4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid has a molecular weight of 266.34 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid is sourced from PubChem (CID 139839087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).