2-bromo-5-(2-ethyl-2-hydroxybutoxy)benzoic acid

C13H17BrO4 — CID 114494091

IUPAC2-bromo-5-(2-ethyl-2-hydroxybutoxy)benzoic acid
SMILESCCC(O)(CC)COc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H17BrO4/c1-3-13(17,4-2)8-18-9-5-6-11(14)10(7-9)12(15)16/h5-7,17H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyTYJKAVMGCDGMST-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.08
Rot. Bonds6

About 2-bromo-5-(2-ethyl-2-hydroxybutoxy)benzoic acid

2-bromo-5-(2-ethyl-2-hydroxybutoxy)benzoic acid (PubChem CID 114494091) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is 2-bromo-5-(2-ethyl-2-hydroxybutoxy)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(2-ethyl-2-hydroxybutoxy)benzoic acid
PubChem CID114494091
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name2-bromo-5-(2-ethyl-2-hydroxybutoxy)benzoic acid
SMILESCCC(O)(CC)COc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H17BrO4/c1-3-13(17,4-2)8-18-9-5-6-11(14)10(7-9)12(15)16/h5-7,17H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyTYJKAVMGCDGMST-UHFFFAOYSA-N
XLogP3.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-phenylmethoxybenzoic acid
CID 15891190
2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid
CID 114491473
2,5-bis(2,2,2-tribromoethoxy)benzoic acid
CID 23054238
5-ethoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035342
2-bromo-5-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzoic acid
CID 106990875
2-amino-5-propoxybenzoic acid
CID 12719187
1-(2-bromo-5-phenylmethoxyphenyl)propan-1-one
CID 83988722
2-bromo-5-hexoxybenzoyl chloride
CID 142644449
3,5-dibromo-4-(2-ethyl-2-hydroxybutoxy)benzaldehyde
CID 107738233
2-bromo-5-(phenoxymethyl)benzoic acid
CID 117221773
2-methoxy-5-propoxybenzoic acid
CID 82265622
2-bromo-N,N-diethyl-5-phenylmethoxybenzamide
CID 156880220

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2-ethyl-2-hydroxybutoxy)benzoic acid?
The IUPAC name of 2-bromo-5-(2-ethyl-2-hydroxybutoxy)benzoic acid (CID 114494091) is 2-bromo-5-(2-ethyl-2-hydroxybutoxy)benzoic acid.
What is the SMILES notation for 2-bromo-5-(2-ethyl-2-hydroxybutoxy)benzoic acid?
The canonical SMILES for 2-bromo-5-(2-ethyl-2-hydroxybutoxy)benzoic acid is CCC(O)(CC)COc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(2-ethyl-2-hydroxybutoxy)benzoic acid?
The InChIKey is TYJKAVMGCDGMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-3-13(17,4-2)8-18-9-5-6-11(14)10(7-9)12(15)16/h5-7,17H,3-4,8H2,1-2H3,(H,15,16).
What are the key properties of 2-bromo-5-(2-ethyl-2-hydroxybutoxy)benzoic acid?
2-bromo-5-(2-ethyl-2-hydroxybutoxy)benzoic acid has a molecular weight of 317.18 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2-ethyl-2-hydroxybutoxy)benzoic acid is sourced from PubChem (CID 114494091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).