methyl 2-bromo-3-(2-tert-butyl-5-methylphenoxy)propanoate

C15H21BrO3 — CID 81092646

IUPACmethyl 2-bromo-3-(2-tert-butyl-5-methylphenoxy)propanoate
SMILESCOC(=O)C(Br)COc1cc(C)ccc1C(C)(C)C
InChIInChI=1S/C15H21BrO3/c1-10-6-7-11(15(2,3)4)13(8-10)19-9-12(16)14(17)18-5/h6-8,12H,9H2,1-5H3
InChIKeyDQCJBFYZMDCKOK-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.61
Rot. Bonds4

About methyl 2-bromo-3-(2-tert-butyl-5-methylphenoxy)propanoate

methyl 2-bromo-3-(2-tert-butyl-5-methylphenoxy)propanoate (PubChem CID 81092646) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is methyl 2-bromo-3-(2-tert-butyl-5-methylphenoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(2-tert-butyl-5-methylphenoxy)propanoate
PubChem CID81092646
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Namemethyl 2-bromo-3-(2-tert-butyl-5-methylphenoxy)propanoate
SMILESCOC(=O)C(Br)COc1cc(C)ccc1C(C)(C)C
InChIInChI=1S/C15H21BrO3/c1-10-6-7-11(15(2,3)4)13(8-10)19-9-12(16)14(17)18-5/h6-8,12H,9H2,1-5H3
InChIKeyDQCJBFYZMDCKOK-UHFFFAOYSA-N
XLogP3.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-2-(2,2-dimethoxyethoxy)-4-methylbenzene
CID 66222531
2-(2-tert-butyl-5-methylphenoxy)-N-methylacetamide
CID 19168129
1-(2-tert-butyl-5-methylphenoxy)-N-ethyl-3-methoxypropan-2-amine
CID 107506741
2-[(2-tert-butyl-5-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366737
2-(2-tert-butyl-5-methylphenoxy)-N-(2-methylpropyl)acetamide
CID 19165047
2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]propanoic acid
CID 16642061
4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butanoic acid
CID 63039632
1-amino-3-(2-tert-butyl-5-methylphenoxy)-2-methylpropan-2-ol
CID 64813765
2-(2-tert-butyl-5-methylphenoxy)-1-phenylethanone
CID 43426881
methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate
CID 114671584
4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid
CID 20988325
2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene
CID 43165224

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(2-tert-butyl-5-methylphenoxy)propanoate?
The IUPAC name of methyl 2-bromo-3-(2-tert-butyl-5-methylphenoxy)propanoate (CID 81092646) is methyl 2-bromo-3-(2-tert-butyl-5-methylphenoxy)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(2-tert-butyl-5-methylphenoxy)propanoate?
The canonical SMILES for methyl 2-bromo-3-(2-tert-butyl-5-methylphenoxy)propanoate is COC(=O)C(Br)COc1cc(C)ccc1C(C)(C)C.
What is the InChIKey of methyl 2-bromo-3-(2-tert-butyl-5-methylphenoxy)propanoate?
The InChIKey is DQCJBFYZMDCKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-10-6-7-11(15(2,3)4)13(8-10)19-9-12(16)14(17)18-5/h6-8,12H,9H2,1-5H3.
What are the key properties of methyl 2-bromo-3-(2-tert-butyl-5-methylphenoxy)propanoate?
methyl 2-bromo-3-(2-tert-butyl-5-methylphenoxy)propanoate has a molecular weight of 329.23 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(2-tert-butyl-5-methylphenoxy)propanoate is sourced from PubChem (CID 81092646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).