(4-bromophenyl) 3,3-dimethylbutanoate

C12H15BrO2 — CID 91368054

IUPAC(4-bromophenyl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2/c1-12(2,3)8-11(14)15-10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3
InChIKeyDTCGQTXUVNOPGC-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.79
Rot. Bonds2

About (4-bromophenyl) 3,3-dimethylbutanoate

(4-bromophenyl) 3,3-dimethylbutanoate (PubChem CID 91368054) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is (4-bromophenyl) 3,3-dimethylbutanoate.

Molecular Properties

Compound Name(4-bromophenyl) 3,3-dimethylbutanoate
PubChem CID91368054
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name(4-bromophenyl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2/c1-12(2,3)8-11(14)15-10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3
InChIKeyDTCGQTXUVNOPGC-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.79
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 (4-bromophenyl) 3,3-dimethylbutanoate?
The IUPAC name of (4-bromophenyl) 3,3-dimethylbutanoate (CID 91368054) is (4-bromophenyl) 3,3-dimethylbutanoate.
What is the SMILES notation for (4-bromophenyl) 3,3-dimethylbutanoate?
The canonical SMILES for (4-bromophenyl) 3,3-dimethylbutanoate is CC(C)(C)CC(=O)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl) 3,3-dimethylbutanoate?
The InChIKey is DTCGQTXUVNOPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-12(2,3)8-11(14)15-10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3.
What are the key properties of (4-bromophenyl) 3,3-dimethylbutanoate?
(4-bromophenyl) 3,3-dimethylbutanoate has a molecular weight of 271.15 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 3,3-dimethylbutanoate is sourced from PubChem (CID 91368054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).