2-bromo-6-(2-methylpentan-3-yloxycarbonyl)benzoic acid

C14H17BrO4 — CID 69124393

IUPAC2-bromo-6-(2-methylpentan-3-yloxycarbonyl)benzoic acid
SMILESCCC(OC(=O)c1cccc(Br)c1C(=O)O)C(C)C
InChIInChI=1S/C14H17BrO4/c1-4-11(8(2)3)19-14(18)9-6-5-7-10(15)12(9)13(16)17/h5-8,11H,4H2,1-3H3,(H,16,17)
InChIKeyTVUWEAVUDAUBLR-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.74
Rot. Bonds5

About 2-bromo-6-(2-methylpentan-3-yloxycarbonyl)benzoic acid

2-bromo-6-(2-methylpentan-3-yloxycarbonyl)benzoic acid (PubChem CID 69124393) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-bromo-6-(2-methylpentan-3-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(2-methylpentan-3-yloxycarbonyl)benzoic acid
PubChem CID69124393
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name2-bromo-6-(2-methylpentan-3-yloxycarbonyl)benzoic acid
SMILESCCC(OC(=O)c1cccc(Br)c1C(=O)O)C(C)C
InChIInChI=1S/C14H17BrO4/c1-4-11(8(2)3)19-14(18)9-6-5-7-10(15)12(9)13(16)17/h5-8,11H,4H2,1-3H3,(H,16,17)
InChIKeyTVUWEAVUDAUBLR-UHFFFAOYSA-N
XLogP3.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid
CID 139909226
bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
CID 66629183
bis(2-methylpentan-3-yl) 3-methylbenzene-1,2-dicarboxylate
CID 69125695
2-bromo-6-(2-methylheptan-2-yloxycarbonyl)benzoic acid
CID 18757330
1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
CID 91719615
2-butan-2-yloxycarbonyl-6-nitrobenzoic acid
CID 67718715
4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid
CID 139911678
2-(2-methyldecan-3-yloxycarbonyl)benzoic acid
CID 141242494
2-octyl-6-propan-2-yloxycarbonylbenzoic acid
CID 160654067
2-bromo-6-(2-methylpentoxy)benzoic acid
CID 103285847
2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102915374
methyl 2-bromo-6-propanoylbenzoate
CID 134649729

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-methylpentan-3-yloxycarbonyl)benzoic acid?
The IUPAC name of 2-bromo-6-(2-methylpentan-3-yloxycarbonyl)benzoic acid (CID 69124393) is 2-bromo-6-(2-methylpentan-3-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 2-bromo-6-(2-methylpentan-3-yloxycarbonyl)benzoic acid?
The canonical SMILES for 2-bromo-6-(2-methylpentan-3-yloxycarbonyl)benzoic acid is CCC(OC(=O)c1cccc(Br)c1C(=O)O)C(C)C.
What is the InChIKey of 2-bromo-6-(2-methylpentan-3-yloxycarbonyl)benzoic acid?
The InChIKey is TVUWEAVUDAUBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-4-11(8(2)3)19-14(18)9-6-5-7-10(15)12(9)13(16)17/h5-8,11H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-bromo-6-(2-methylpentan-3-yloxycarbonyl)benzoic acid?
2-bromo-6-(2-methylpentan-3-yloxycarbonyl)benzoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2-methylpentan-3-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 69124393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).