methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate

C13H17BrO3 — CID 67367791

IUPACmethyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate
SMILESCOC(=O)c1ccc(Br)c(CC(C)(C)CO)c1
InChIInChI=1S/C13H17BrO3/c1-13(2,8-15)7-10-6-9(12(16)17-3)4-5-11(10)14/h4-6,15H,7-8H2,1-3H3
InChIKeyGBKWJGWHGDXJIC-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.80
Rot. Bonds4

About methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate

methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate (PubChem CID 67367791) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate
PubChem CID67367791
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Namemethyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate
SMILESCOC(=O)c1ccc(Br)c(CC(C)(C)CO)c1
InChIInChI=1S/C13H17BrO3/c1-13(2,8-15)7-10-6-9(12(16)17-3)4-5-11(10)14/h4-6,15H,7-8H2,1-3H3
InChIKeyGBKWJGWHGDXJIC-UHFFFAOYSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
methyl 4-bromo-3-(diethylaminomethyl)benzoate
CID 169410385
methyl 3-(acetyloxymethyl)-4-bromobenzoate
CID 22574808
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate
CID 139932775
methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate
CID 81410818
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzoate
CID 106175586
methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
CID 103461407
methyl 3-[2-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]ethyl]-4-bromobenzoate
CID 140840729
methyl 4-bromo-3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoate
CID 169410384
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate?
The IUPAC name of methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate (CID 67367791) is methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate.
What is the SMILES notation for methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate?
The canonical SMILES for methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate is COC(=O)c1ccc(Br)c(CC(C)(C)CO)c1.
What is the InChIKey of methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate?
The InChIKey is GBKWJGWHGDXJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-13(2,8-15)7-10-6-9(12(16)17-3)4-5-11(10)14/h4-6,15H,7-8H2,1-3H3.
What are the key properties of methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate?
methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate has a molecular weight of 301.18 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate is sourced from PubChem (CID 67367791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).