(2,4-ditert-butylphenyl) 2-butyl-4-hydroxybenzoate

C25H34O3 — CID 70364334

IUPAC(2,4-ditert-butylphenyl) 2-butyl-4-hydroxybenzoate
SMILESCCCCc1cc(O)ccc1C(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C25H34O3/c1-8-9-10-17-15-19(26)12-13-20(17)23(27)28-22-14-11-18(24(2,3)4)16-21(22)25(5,6)7/h11-16,26H,8-10H2,1-7H3
InChIKeyCBQVGDHXZAIULT-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.55
Rot. Bonds5

About (2,4-ditert-butylphenyl) 2-butyl-4-hydroxybenzoate

(2,4-ditert-butylphenyl) 2-butyl-4-hydroxybenzoate (PubChem CID 70364334) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is (2,4-ditert-butylphenyl) 2-butyl-4-hydroxybenzoate.

Molecular Properties

Compound Name(2,4-ditert-butylphenyl) 2-butyl-4-hydroxybenzoate
PubChem CID70364334
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name(2,4-ditert-butylphenyl) 2-butyl-4-hydroxybenzoate
SMILESCCCCc1cc(O)ccc1C(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C25H34O3/c1-8-9-10-17-15-19(26)12-13-20(17)23(27)28-22-14-11-18(24(2,3)4)16-21(22)25(5,6)7/h11-16,26H,8-10H2,1-7H3
InChIKeyCBQVGDHXZAIULT-UHFFFAOYSA-N
XLogP6.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2,4-ditert-butylphenyl) 2-butyl-4-hydroxybenzoate?
The IUPAC name of (2,4-ditert-butylphenyl) 2-butyl-4-hydroxybenzoate (CID 70364334) is (2,4-ditert-butylphenyl) 2-butyl-4-hydroxybenzoate.
What is the SMILES notation for (2,4-ditert-butylphenyl) 2-butyl-4-hydroxybenzoate?
The canonical SMILES for (2,4-ditert-butylphenyl) 2-butyl-4-hydroxybenzoate is CCCCc1cc(O)ccc1C(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of (2,4-ditert-butylphenyl) 2-butyl-4-hydroxybenzoate?
The InChIKey is CBQVGDHXZAIULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-8-9-10-17-15-19(26)12-13-20(17)23(27)28-22-14-11-18(24(2,3)4)16-21(22)25(5,6)7/h11-16,26H,8-10H2,1-7H3.
What are the key properties of (2,4-ditert-butylphenyl) 2-butyl-4-hydroxybenzoate?
(2,4-ditert-butylphenyl) 2-butyl-4-hydroxybenzoate has a molecular weight of 382.54 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butylphenyl) 2-butyl-4-hydroxybenzoate is sourced from PubChem (CID 70364334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).