(2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate

C30H44O3 — CID 14832985

IUPAC(2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
SMILESCC(C)(C)c1ccc(OC(=O)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C(C)(C)C)c1
InChIInChI=1S/C30H44O3/c1-27(2,3)20-13-14-24(21(18-20)28(4,5)6)33-25(31)17-19-15-22(29(7,8)9)26(32)23(16-19)30(10,11)12/h13-16,18,32H,17H2,1-12H3
InChIKeySFZAXSDYUUCMGR-UHFFFAOYSA-N
MW452.68 g/mol
LogP7.73
Rot. Bonds3

About (2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate

(2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate (PubChem CID 14832985) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is (2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate.

Molecular Properties

Compound Name(2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
PubChem CID14832985
Molecular FormulaC30H44O3
Molecular Weight452.68 g/mol
Exact Mass452.33
IUPAC Name(2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
SMILESCC(C)(C)c1ccc(OC(=O)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C(C)(C)C)c1
InChIInChI=1S/C30H44O3/c1-27(2,3)20-13-14-24(21(18-20)28(4,5)6)33-25(31)17-19-15-22(29(7,8)9)26(32)23(16-19)30(10,11)12/h13-16,18,32H,17H2,1-12H3
InChIKeySFZAXSDYUUCMGR-UHFFFAOYSA-N
XLogP7.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 57.73
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

1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
(2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate
CID 177108131
(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate
CID 15501021
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 59265270
(2,4-ditert-butylphenyl) (E)-3-ethoxyprop-2-enoate
CID 84820548
(2,4-ditert-butylphenyl) 5-tert-butyl-4-hydroxy-2-(3,4,4-trimethylpentyl)benzoate
CID 152602466
(3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87998164
[2-tert-butyl-4-(2-methylbutan-2-yl)phenyl] methyl carbonate
CID 138660138
1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione
CID 57227940
[2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate
CID 139838812
10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 54498839

Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate?
The IUPAC name of (2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate (CID 14832985) is (2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate.
What is the SMILES notation for (2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate?
The canonical SMILES for (2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate is CC(C)(C)c1ccc(OC(=O)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C(C)(C)C)c1.
What is the InChIKey of (2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate?
The InChIKey is SFZAXSDYUUCMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O3/c1-27(2,3)20-13-14-24(21(18-20)28(4,5)6)33-25(31)17-19-15-22(29(7,8)9)26(32)23(16-19)30(10,11)12/h13-16,18,32H,17H2,1-12H3.
What are the key properties of (2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate?
(2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate has a molecular weight of 452.68 g/mol, XLogP of 7.73, 3 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-(3,5-ditert-butyl-4-hydroxyphenyl)acetate is sourced from PubChem (CID 14832985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).