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

C37H66O4 — CID 54222342

IUPAC2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid
SMILESCCCCCCCCCCCCCCCCCCOCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C37H66O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-41-26-24-31(35(39)40)27-30-28-32(36(2,3)4)34(38)33(29-30)37(5,6)7/h28-29,31,38H,8-27H2,1-7H3,(H,39,40)
InChIKeyQDLWFMMKOIADOT-UHFFFAOYSA-N
MW574.93 g/mol
LogP10.90
Rot. Bonds23

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

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid (PubChem CID 54222342) has the molecular formula C37H66O4 and a molecular weight of 574.93 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid
PubChem CID54222342
Molecular FormulaC37H66O4
Molecular Weight574.93 g/mol
Exact Mass574.50
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid
SMILESCCCCCCCCCCCCCCCCCCOCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C37H66O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-41-26-24-31(35(39)40)27-30-28-32(36(2,3)4)34(38)33(29-30)37(5,6)7/h28-29,31,38H,8-27H2,1-7H3,(H,39,40)
InChIKeyQDLWFMMKOIADOT-UHFFFAOYSA-N
XLogP10.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.93
LogP ≤ 510.90
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

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
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
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
CID 141134272
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
hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid (CID 54222342) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid is CCCCCCCCCCCCCCCCCCOCCC(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]-4-octadecoxybutanoic acid?
The InChIKey is QDLWFMMKOIADOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-41-26-24-31(35(39)40)27-30-28-32(36(2,3)4)34(38)33(29-30)37(5,6)7/h28-29,31,38H,8-27H2,1-7H3,(H,39,40).
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid?
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid has a molecular weight of 574.93 g/mol, XLogP of 10.90, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid is sourced from PubChem (CID 54222342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).