2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid

C31H54O3 — CID 87131617

IUPAC2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(Cc1ccc(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C31H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30(33)34)24-26-22-23-29(32)28(25-26)31(2,3)4/h22-23,25,27,32H,5-21,24H2,1-4H3,(H,33,34)
InChIKeyWPFUPHUWOGKFNU-UHFFFAOYSA-N
MW474.77 g/mol
LogP9.58
Rot. Bonds20

About 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid

2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid (PubChem CID 87131617) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid.

Molecular Properties

Compound Name2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid
PubChem CID87131617
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Name2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(Cc1ccc(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C31H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30(33)34)24-26-22-23-29(32)28(25-26)31(2,3)4/h22-23,25,27,32H,5-21,24H2,1-4H3,(H,33,34)
InChIKeyWPFUPHUWOGKFNU-UHFFFAOYSA-N
XLogP9.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid
CID 118862210
2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid
CID 118862134
decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid
CID 159590134
2-benzyldodecanoic acid
CID 14250629
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid
CID 54222342
2-[(4-chlorophenyl)methyl]tetradecanoic acid
CID 175281665
2-tert-butyl-4-pentylphenol
CID 19933254
2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid
CID 137376047
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid?
The IUPAC name of 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid (CID 87131617) is 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid.
What is the SMILES notation for 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid?
The canonical SMILES for 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid is CCCCCCCCCCCCCCCCCCC(Cc1ccc(O)c(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid?
The InChIKey is WPFUPHUWOGKFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30(33)34)24-26-22-23-29(32)28(25-26)31(2,3)4/h22-23,25,27,32H,5-21,24H2,1-4H3,(H,33,34).
What are the key properties of 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid?
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid has a molecular weight of 474.77 g/mol, XLogP of 9.58, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid is sourced from PubChem (CID 87131617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).