2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid

C27H46O3 — CID 118862134

IUPAC2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid
SMILESCCCCCCCCCCCC(Cc1cc(C(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C27H46O3/c1-7-8-9-10-11-12-13-14-15-16-22(26(29)30)17-21-18-23(20(2)3)25(28)24(19-21)27(4,5)6/h18-20,22,28H,7-17H2,1-6H3,(H,29,30)
InChIKeyXYJDQUJXRYYRAQ-UHFFFAOYSA-N
MW418.66 g/mol
LogP7.98
Rot. Bonds14

About 2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid

2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid (PubChem CID 118862134) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is 2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid.

Molecular Properties

Compound Name2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid
PubChem CID118862134
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Name2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid
SMILESCCCCCCCCCCCC(Cc1cc(C(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C27H46O3/c1-7-8-9-10-11-12-13-14-15-16-22(26(29)30)17-21-18-23(20(2)3)25(28)24(19-21)27(4,5)6/h18-20,22,28H,7-17H2,1-6H3,(H,29,30)
InChIKeyXYJDQUJXRYYRAQ-UHFFFAOYSA-N
XLogP7.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 57.98
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
decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid
CID 159590134
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid
CID 54222342
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid
CID 87131617
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol
CID 139968357
2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid
CID 118513721
3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)nonadecanoic acid
CID 118862129
3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid
CID 118862147

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid?
The IUPAC name of 2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid (CID 118862134) is 2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid.
What is the SMILES notation for 2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid?
The canonical SMILES for 2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid is CCCCCCCCCCCC(Cc1cc(C(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of 2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid?
The InChIKey is XYJDQUJXRYYRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O3/c1-7-8-9-10-11-12-13-14-15-16-22(26(29)30)17-21-18-23(20(2)3)25(28)24(19-21)27(4,5)6/h18-20,22,28H,7-17H2,1-6H3,(H,29,30).
What are the key properties of 2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid?
2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid has a molecular weight of 418.66 g/mol, XLogP of 7.98, 14 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-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid is sourced from PubChem (CID 118862134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).