3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid

C29H50O3 — CID 118862147

IUPAC3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid
SMILESCCCCCCCCCCCCCC(CC(=O)O)c1cc(C(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H50O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-23(21-27(30)31)24-19-25(22(2)3)28(32)26(20-24)29(4,5)6/h19-20,22-23,32H,7-18,21H2,1-6H3,(H,30,31)
InChIKeyJIIRKEUDILPNOL-UHFFFAOYSA-N
MW446.72 g/mol
LogP9.07
Rot. Bonds16

About 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid

3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid (PubChem CID 118862147) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid.

Molecular Properties

Compound Name3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid
PubChem CID118862147
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Name3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid
SMILESCCCCCCCCCCCCCC(CC(=O)O)c1cc(C(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H50O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-23(21-27(30)31)24-19-25(22(2)3)28(32)26(20-24)29(4,5)6/h19-20,22-23,32H,7-18,21H2,1-6H3,(H,30,31)
InChIKeyJIIRKEUDILPNOL-UHFFFAOYSA-N
XLogP9.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 59.07
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

3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)nonadecanoic acid
CID 118862129
3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid
CID 118862054
3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid
CID 118862170
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol
CID 139968357
3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid
CID 118452560
2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid
CID 118862134
3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid
CID 118862062
3-(3,5-diethyl-4-hydroxyphenyl)tricosanoic acid
CID 118862198
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate
CID 57302097
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid
CID 57189094
3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid
CID 118862120
2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid?
The IUPAC name of 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid (CID 118862147) is 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid.
What is the SMILES notation for 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid?
The canonical SMILES for 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid is CCCCCCCCCCCCCC(CC(=O)O)c1cc(C(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid?
The InChIKey is JIIRKEUDILPNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-23(21-27(30)31)24-19-25(22(2)3)28(32)26(20-24)29(4,5)6/h19-20,22-23,32H,7-18,21H2,1-6H3,(H,30,31).
What are the key properties of 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid?
3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid has a molecular weight of 446.72 g/mol, XLogP of 9.07, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid is sourced from PubChem (CID 118862147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).