(2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate

C18H27BrO2 — CID 135079805

IUPAC(2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate
SMILESCc1cc(C(C)(C)C)c(OC(=O)C(C)Br)c(C(C)(C)C)c1
InChIInChI=1S/C18H27BrO2/c1-11-9-13(17(3,4)5)15(21-16(20)12(2)19)14(10-11)18(6,7)8/h9-10,12H,1-8H3
InChIKeyAKENOIYWLNLBRN-UHFFFAOYSA-N
MW355.32 g/mol
LogP5.28
Rot. Bonds2

About (2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate

(2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate (PubChem CID 135079805) has the molecular formula C18H27BrO2 and a molecular weight of 355.32 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate
PubChem CID135079805
Molecular FormulaC18H27BrO2
Molecular Weight355.32 g/mol
Exact Mass354.12
IUPAC Name(2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate
SMILESCc1cc(C(C)(C)C)c(OC(=O)C(C)Br)c(C(C)(C)C)c1
InChIInChI=1S/C18H27BrO2/c1-11-9-13(17(3,4)5)15(21-16(20)12(2)19)14(10-11)18(6,7)8/h9-10,12H,1-8H3
InChIKeyAKENOIYWLNLBRN-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.32
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,6-ditert-butyl-4-methylphenyl) (2R)-2-(methoxymethoxy)propanoate
CID 11313698
(2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate
CID 135080081
(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
(2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate
CID 91693698
(2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate
CID 15190815
bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate
CID 10578045
(2,6-dimethylphenyl) 2-bromopropanoate
CID 167289802
(2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate
CID 11809687
(2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate
CID 67943066
2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone
CID 82490218
ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate
CID 82551645
(2S)-2-[bis(2,6-ditert-butyl-4-methylphenoxy)amino]propanal
CID 173353632

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate?
The IUPAC name of (2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate (CID 135079805) is (2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate?
The canonical SMILES for (2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate is Cc1cc(C(C)(C)C)c(OC(=O)C(C)Br)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate?
The InChIKey is AKENOIYWLNLBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO2/c1-11-9-13(17(3,4)5)15(21-16(20)12(2)19)14(10-11)18(6,7)8/h9-10,12H,1-8H3.
What are the key properties of (2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate?
(2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate has a molecular weight of 355.32 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate is sourced from PubChem (CID 135079805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).