(2,3,4-tributylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate

C33H50O3 — CID 151109024

IUPAC(2,3,4-tributylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCCCCc1ccc(OC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(CCCC)c1CCCC
InChIInChI=1S/C33H50O3/c1-10-13-16-23-19-20-29(26(18-15-12-3)25(23)17-14-11-2)36-31(35)24-21-27(32(4,5)6)30(34)28(22-24)33(7,8)9/h19-22,34H,10-18H2,1-9H3
InChIKeyMPSLTOZPKSPGTJ-UHFFFAOYSA-N
MW494.76 g/mol
LogP9.23
Rot. Bonds11

About (2,3,4-tributylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate

(2,3,4-tributylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate (PubChem CID 151109024) has the molecular formula C33H50O3 and a molecular weight of 494.76 g/mol. Its IUPAC name is (2,3,4-tributylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate.

Molecular Properties

Compound Name(2,3,4-tributylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate
PubChem CID151109024
Molecular FormulaC33H50O3
Molecular Weight494.76 g/mol
Exact Mass494.38
IUPAC Name(2,3,4-tributylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCCCCc1ccc(OC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(CCCC)c1CCCC
InChIInChI=1S/C33H50O3/c1-10-13-16-23-19-20-29(26(18-15-12-3)25(23)17-14-11-2)36-31(35)24-21-27(32(4,5)6)30(34)28(22-24)33(7,8)9/h19-22,34H,10-18H2,1-9H3
InChIKeyMPSLTOZPKSPGTJ-UHFFFAOYSA-N
XLogP9.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-pentylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate
CID 87421386
(2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate
CID 66825236
(4-butyl-3-ethyl-2-hydroxyphenyl) hydrogen carbonate
CID 69498884
(2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate
CID 67180491
(2,4-ditert-butylphenyl) 2-butyl-4-hydroxybenzoate
CID 70364334
(4-ethyl-2,3-diheptylphenyl) hydrogen carbonate
CID 67178892
bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate
CID 70631476
(2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate
CID 21424405
2,3,4-tris(2,3,4-tributylphenoxy)phenol
CID 67178539
(2-butyl-4-methylphenyl) benzoate
CID 70578345
3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 175569279
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149

Frequently Asked Questions

What is the IUPAC name of (2,3,4-tributylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate?
The IUPAC name of (2,3,4-tributylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate (CID 151109024) is (2,3,4-tributylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate.
What is the SMILES notation for (2,3,4-tributylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate?
The canonical SMILES for (2,3,4-tributylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate is CCCCc1ccc(OC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(CCCC)c1CCCC.
What is the InChIKey of (2,3,4-tributylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate?
The InChIKey is MPSLTOZPKSPGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O3/c1-10-13-16-23-19-20-29(26(18-15-12-3)25(23)17-14-11-2)36-31(35)24-21-27(32(4,5)6)30(34)28(22-24)33(7,8)9/h19-22,34H,10-18H2,1-9H3.
What are the key properties of (2,3,4-tributylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate?
(2,3,4-tributylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate has a molecular weight of 494.76 g/mol, XLogP of 9.23, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-tributylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate is sourced from PubChem (CID 151109024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).