3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid

C18H28O3 — CID 154014380

IUPAC3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid
SMILESCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1CCC(=O)O
InChIInChI=1S/C18H28O3/c1-11-10-13(17(2,3)4)16(21)15(18(5,6)7)12(11)8-9-14(19)20/h10,21H,8-9H2,1-7H3,(H,19,20)
InChIKeyUAFQSBQFGJEMDG-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.31
Rot. Bonds3

About 3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid

3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid (PubChem CID 154014380) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid
PubChem CID154014380
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid
SMILESCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1CCC(=O)O
InChIInChI=1S/C18H28O3/c1-11-10-13(17(2,3)4)16(21)15(18(5,6)7)12(11)8-9-14(19)20/h10,21H,8-9H2,1-7H3,(H,19,20)
InChIKeyUAFQSBQFGJEMDG-UHFFFAOYSA-N
XLogP4.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid
CID 88752116
4-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)-4-oxobutanoic acid
CID 150752133
3-(3-tert-butyl-2-hydroxy-6-methylphenyl)propanoic acid
CID 117345064
3-[2-[[6-(3-amino-3-oxopropyl)-2,4-ditert-butyl-3-hydroxyphenyl]methyl]-3,5-ditert-butyl-4-hydroxyphenyl]propanamide
CID 141134619
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546
4-(4-tert-butyl-5-hydroxy-2-methylphenyl)butanoic acid
CID 117379432
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)
CID 53442841
3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid
CID 117395317
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol
CID 87082083
3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid
CID 150886598

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid?
The IUPAC name of 3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid (CID 154014380) is 3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid?
The canonical SMILES for 3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid is Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1CCC(=O)O.
What is the InChIKey of 3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid?
The InChIKey is UAFQSBQFGJEMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-11-10-13(17(2,3)4)16(21)15(18(5,6)7)12(11)8-9-14(19)20/h10,21H,8-9H2,1-7H3,(H,19,20).
What are the key properties of 3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid?
3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid has a molecular weight of 292.42 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid is sourced from PubChem (CID 154014380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).