[3-(3-bromophenoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate

C15H21BrO4 — CID 59017839

IUPAC[3-(3-bromophenoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)COc1cccc(Br)c1
InChIInChI=1S/C15H21BrO4/c1-4-15(2,3)14(18)20-10-12(17)9-19-13-7-5-6-11(16)8-13/h5-8,12,17H,4,9-10H2,1-3H3
InChIKeyBZOXOEGKGSYBKE-UHFFFAOYSA-N
MW345.23 g/mol
LogP3.17
Rot. Bonds7

About [3-(3-bromophenoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate

[3-(3-bromophenoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate (PubChem CID 59017839) has the molecular formula C15H21BrO4 and a molecular weight of 345.23 g/mol. Its IUPAC name is [3-(3-bromophenoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-(3-bromophenoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
PubChem CID59017839
Molecular FormulaC15H21BrO4
Molecular Weight345.23 g/mol
Exact Mass344.06
IUPAC Name[3-(3-bromophenoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)COc1cccc(Br)c1
InChIInChI=1S/C15H21BrO4/c1-4-15(2,3)14(18)20-10-12(17)9-19-13-7-5-6-11(16)8-13/h5-8,12,17H,4,9-10H2,1-3H3
InChIKeyBZOXOEGKGSYBKE-UHFFFAOYSA-N
XLogP3.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(3-bromophenoxy)pentan-2-ol
CID 159297241
4-(3-bromophenoxy)-3-hydroxybutanoic acid
CID 82093685
1-(4-aminophenoxy)-3-(3-bromophenoxy)propan-2-ol
CID 62264936
[3-(3-bromophenoxy)-2-hydroxypropyl] formate
CID 89316807
[2-hydroxy-3-(2-naphthalen-2-yloxyethoxy)propyl] 2,2-dimethylbutanoate
CID 155607334
tert-butyl N-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-N-methylcarbamate
CID 90426747
3-[[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]methyl]pentan-3-ol
CID 65111894
1-(3-bromophenoxy)-3-(2-ethylanilino)propan-2-ol
CID 60900116
2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 103913988
methyl 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
CID 60910386
ethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate
CID 113369782
(4S)-5-(3-bromophenoxy)-4-methylpentanamide
CID 167563643

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-(3-bromophenoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate (CID 59017839) is [3-(3-bromophenoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-(3-bromophenoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-(3-bromophenoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(O)COc1cccc(Br)c1.
What is the InChIKey of [3-(3-bromophenoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate?
The InChIKey is BZOXOEGKGSYBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO4/c1-4-15(2,3)14(18)20-10-12(17)9-19-13-7-5-6-11(16)8-13/h5-8,12,17H,4,9-10H2,1-3H3.
What are the key properties of [3-(3-bromophenoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate?
[3-(3-bromophenoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate has a molecular weight of 345.23 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59017839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).