(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate

C20H32O2 — CID 90306744

IUPAC(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C20H32O2/c1-10-20(8,9)17(21)22-16-12-14(18(2,3)4)11-15(13-16)19(5,6)7/h11-13H,10H2,1-9H3
InChIKeyAFEBXBZYCOWMEP-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.62
Rot. Bonds3

About (3,5-ditert-butylphenyl) 2,2-dimethylbutanoate

(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate (PubChem CID 90306744) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
PubChem CID90306744
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C20H32O2/c1-10-20(8,9)17(21)22-16-12-14(18(2,3)4)11-15(13-16)19(5,6)7/h11-13H,10H2,1-9H3
InChIKeyAFEBXBZYCOWMEP-UHFFFAOYSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3,5-ditert-butylphenyl) 2,2-dimethylbutanoate?
The IUPAC name of (3,5-ditert-butylphenyl) 2,2-dimethylbutanoate (CID 90306744) is (3,5-ditert-butylphenyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (3,5-ditert-butylphenyl) 2,2-dimethylbutanoate?
The canonical SMILES for (3,5-ditert-butylphenyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butylphenyl) 2,2-dimethylbutanoate?
The InChIKey is AFEBXBZYCOWMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-10-20(8,9)17(21)22-16-12-14(18(2,3)4)11-15(13-16)19(5,6)7/h11-13H,10H2,1-9H3.
What are the key properties of (3,5-ditert-butylphenyl) 2,2-dimethylbutanoate?
(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate has a molecular weight of 304.47 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butylphenyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 90306744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).