hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate

C28H48O3 — CID 20789149

IUPAChexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H48O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-27(30)24-21-23(2)26(29)25(22-24)28(3,4)5/h21-22,29H,6-20H2,1-5H3
InChIKeyGZIYKXFGUQQZNQ-UHFFFAOYSA-N
MW432.69 g/mol
LogP8.64
Rot. Bonds16

About hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate

hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate (PubChem CID 20789149) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Namehexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
PubChem CID20789149
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Namehexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H48O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-27(30)24-21-23(2)26(29)25(22-24)28(3,4)5/h21-22,29H,6-20H2,1-5H3
InChIKeyGZIYKXFGUQQZNQ-UHFFFAOYSA-N
XLogP8.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 175569279
6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
heptyl 3,5-ditert-butyl-4-nitrosobenzoate
CID 166942407
4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 20658701
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
octyl 3,5-ditert-butyl-2,4-dihydroxybenzoate
CID 175327364
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
propyl 4-hydroxy-3,5-dimethylbenzoate
CID 70849133
hexyl 3,4-dimethylbenzoate
CID 91752170
hexadecyl 3,5-dibutyl-4-hydroxybenzoate
CID 70821873

Frequently Asked Questions

What is the IUPAC name of hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate?
The IUPAC name of hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate (CID 20789149) is hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate.
What is the SMILES notation for hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate?
The canonical SMILES for hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate is CCCCCCCCCCCCCCCCOC(=O)c1cc(C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate?
The InChIKey is GZIYKXFGUQQZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-27(30)24-21-23(2)26(29)25(22-24)28(3,4)5/h21-22,29H,6-20H2,1-5H3.
What are the key properties of hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate?
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate has a molecular weight of 432.69 g/mol, XLogP of 8.64, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate is sourced from PubChem (CID 20789149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).