(4-acetyl-2,6-ditert-butylphenyl) 3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)benzoate

C31H42O4 — CID 59087309

IUPAC(4-acetyl-2,6-ditert-butylphenyl) 3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)benzoate
SMILESCC(=O)c1cc(C(C)(C)C)c(OC(=O)c2cc(C=C(C)C)c(O)c(C(C)(C)C)c2)c(C(C)(C)C)c1
InChIInChI=1S/C31H42O4/c1-18(2)13-21-14-22(17-23(26(21)33)29(4,5)6)28(34)35-27-24(30(7,8)9)15-20(19(3)32)16-25(27)31(10,11)12/h13-17,33H,1-12H3
InChIKeyORKICSGQKKYQMP-UHFFFAOYSA-N
MW478.67 g/mol
LogP8.13
Rot. Bonds4

About (4-acetyl-2,6-ditert-butylphenyl) 3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)benzoate

(4-acetyl-2,6-ditert-butylphenyl) 3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)benzoate (PubChem CID 59087309) has the molecular formula C31H42O4 and a molecular weight of 478.67 g/mol. Its IUPAC name is (4-acetyl-2,6-ditert-butylphenyl) 3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)benzoate.

Molecular Properties

Compound Name(4-acetyl-2,6-ditert-butylphenyl) 3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)benzoate
PubChem CID59087309
Molecular FormulaC31H42O4
Molecular Weight478.67 g/mol
Exact Mass478.31
IUPAC Name(4-acetyl-2,6-ditert-butylphenyl) 3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)benzoate
SMILESCC(=O)c1cc(C(C)(C)C)c(OC(=O)c2cc(C=C(C)C)c(O)c(C(C)(C)C)c2)c(C(C)(C)C)c1
InChIInChI=1S/C31H42O4/c1-18(2)13-21-14-22(17-23(26(21)33)29(4,5)6)28(34)35-27-24(30(7,8)9)15-20(19(3)32)16-25(27)31(10,11)12/h13-17,33H,1-12H3
InChIKeyORKICSGQKKYQMP-UHFFFAOYSA-N
XLogP8.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetyl-2,6-ditert-butylphenyl) 3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)benzoate?
The IUPAC name of (4-acetyl-2,6-ditert-butylphenyl) 3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)benzoate (CID 59087309) is (4-acetyl-2,6-ditert-butylphenyl) 3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)benzoate.
What is the SMILES notation for (4-acetyl-2,6-ditert-butylphenyl) 3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)benzoate?
The canonical SMILES for (4-acetyl-2,6-ditert-butylphenyl) 3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)benzoate is CC(=O)c1cc(C(C)(C)C)c(OC(=O)c2cc(C=C(C)C)c(O)c(C(C)(C)C)c2)c(C(C)(C)C)c1.
What is the InChIKey of (4-acetyl-2,6-ditert-butylphenyl) 3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)benzoate?
The InChIKey is ORKICSGQKKYQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O4/c1-18(2)13-21-14-22(17-23(26(21)33)29(4,5)6)28(34)35-27-24(30(7,8)9)15-20(19(3)32)16-25(27)31(10,11)12/h13-17,33H,1-12H3.
What are the key properties of (4-acetyl-2,6-ditert-butylphenyl) 3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)benzoate?
(4-acetyl-2,6-ditert-butylphenyl) 3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)benzoate has a molecular weight of 478.67 g/mol, XLogP of 8.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-2,6-ditert-butylphenyl) 3-tert-butyl-4-hydroxy-5-(2-methylprop-1-enyl)benzoate is sourced from PubChem (CID 59087309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).