2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid

C30H52O3 — CID 87087526

IUPAC2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
SMILESCCCCCCCCCCCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C30H52O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-24(28(32)33)20-23-21-25(29(2,3)4)27(31)26(22-23)30(5,6)7/h21-22,24,31H,8-20H2,1-7H3,(H,32,33)
InChIKeyYCKGPCZOOKKAMD-UHFFFAOYSA-N
MW460.74 g/mol
LogP8.93
Rot. Bonds15

About 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid (PubChem CID 87087526) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
PubChem CID87087526
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
SMILESCCCCCCCCCCCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C30H52O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-24(28(32)33)20-23-21-25(29(2,3)4)27(31)26(22-23)30(5,6)7/h21-22,24,31H,8-20H2,1-7H3,(H,32,33)
InChIKeyYCKGPCZOOKKAMD-UHFFFAOYSA-N
XLogP8.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid
CID 159590134
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
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid
CID 54222342
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid
CID 87131617
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoic acid;2-methylbutan-2-yloxy 2-ethylhexaneperoxoate
CID 87876925
4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid
CID 11671861
2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid
CID 118513721
2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid (CID 87087526) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid is CCCCCCCCCCCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid?
The InChIKey is YCKGPCZOOKKAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-24(28(32)33)20-23-21-25(29(2,3)4)27(31)26(22-23)30(5,6)7/h21-22,24,31H,8-20H2,1-7H3,(H,32,33).
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid?
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid has a molecular weight of 460.74 g/mol, XLogP of 8.93, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid is sourced from PubChem (CID 87087526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).