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

C16H21BrO4 — CID 139909226

IUPAC2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid
SMILESCCCCC(OC(=O)c1cccc(Br)c1C(=O)O)C(C)C
InChIInChI=1S/C16H21BrO4/c1-4-5-9-13(10(2)3)21-16(20)11-7-6-8-12(17)14(11)15(18)19/h6-8,10,13H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyCRMBROGIGOGDEJ-UHFFFAOYSA-N
MW357.24 g/mol
LogP4.52
Rot. Bonds7

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

2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid (PubChem CID 139909226) has the molecular formula C16H21BrO4 and a molecular weight of 357.24 g/mol. Its IUPAC name is 2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid
PubChem CID139909226
Molecular FormulaC16H21BrO4
Molecular Weight357.24 g/mol
Exact Mass356.06
IUPAC Name2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid
SMILESCCCCC(OC(=O)c1cccc(Br)c1C(=O)O)C(C)C
InChIInChI=1S/C16H21BrO4/c1-4-5-9-13(10(2)3)21-16(20)11-7-6-8-12(17)14(11)15(18)19/h6-8,10,13H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyCRMBROGIGOGDEJ-UHFFFAOYSA-N
XLogP4.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-6-(2-methylpentan-3-yloxycarbonyl)benzoic acid
CID 69124393
2-(2-methyldecan-3-yloxycarbonyl)benzoic acid
CID 141242494
5-bromo-4-methyl-2-(2-methylheptan-3-yloxycarbonyl)benzoic acid
CID 69124413
2-bromo-6-(2-methylheptan-2-yloxycarbonyl)benzoic acid
CID 18757330
bis(2-methylheptan-3-yl) 4-ethylbenzene-1,2-dicarboxylate
CID 69124663
2-(2,2-dimethylheptan-3-yloxycarbonyl)-6-fluorobenzoic acid
CID 69125012
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439
2-octyl-6-propan-2-yloxycarbonylbenzoic acid
CID 160654067
bis(2-methylpentan-3-yl) 3-methylbenzene-1,2-dicarboxylate
CID 69125695
2-methylheptan-3-yl hydrogen carbonate
CID 87132104
bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
CID 66629183
2-bromo-6-(2-ethylhexylamino)benzoic acid
CID 107818214

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid?
The IUPAC name of 2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid (CID 139909226) is 2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid?
The canonical SMILES for 2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid is CCCCC(OC(=O)c1cccc(Br)c1C(=O)O)C(C)C.
What is the InChIKey of 2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid?
The InChIKey is CRMBROGIGOGDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO4/c1-4-5-9-13(10(2)3)21-16(20)11-7-6-8-12(17)14(11)15(18)19/h6-8,10,13H,4-5,9H2,1-3H3,(H,18,19).
What are the key properties of 2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid?
2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid has a molecular weight of 357.24 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 139909226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).