5-bromo-4-methyl-2-(2-methylheptan-3-yloxycarbonyl)benzoic acid

C17H23BrO4 — CID 69124413

IUPAC5-bromo-4-methyl-2-(2-methylheptan-3-yloxycarbonyl)benzoic acid
SMILESCCCCC(OC(=O)c1cc(C)c(Br)cc1C(=O)O)C(C)C
InChIInChI=1S/C17H23BrO4/c1-5-6-7-15(10(2)3)22-17(21)13-8-11(4)14(18)9-12(13)16(19)20/h8-10,15H,5-7H2,1-4H3,(H,19,20)
InChIKeyMLNRUKKRLOQWDT-UHFFFAOYSA-N
MW371.27 g/mol
LogP4.83
Rot. Bonds7

About 5-bromo-4-methyl-2-(2-methylheptan-3-yloxycarbonyl)benzoic acid

5-bromo-4-methyl-2-(2-methylheptan-3-yloxycarbonyl)benzoic acid (PubChem CID 69124413) has the molecular formula C17H23BrO4 and a molecular weight of 371.27 g/mol. Its IUPAC name is 5-bromo-4-methyl-2-(2-methylheptan-3-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name5-bromo-4-methyl-2-(2-methylheptan-3-yloxycarbonyl)benzoic acid
PubChem CID69124413
Molecular FormulaC17H23BrO4
Molecular Weight371.27 g/mol
Exact Mass370.08
IUPAC Name5-bromo-4-methyl-2-(2-methylheptan-3-yloxycarbonyl)benzoic acid
SMILESCCCCC(OC(=O)c1cc(C)c(Br)cc1C(=O)O)C(C)C
InChIInChI=1S/C17H23BrO4/c1-5-6-7-15(10(2)3)22-17(21)13-8-11(4)14(18)9-12(13)16(19)20/h8-10,15H,5-7H2,1-4H3,(H,19,20)
InChIKeyMLNRUKKRLOQWDT-UHFFFAOYSA-N
XLogP4.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
CID 69124389
2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid
CID 139909226
bis(2-methylheptan-3-yl) 4-ethylbenzene-1,2-dicarboxylate
CID 69124663
4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid
CID 139911678
2-(2-methyldecan-3-yloxycarbonyl)benzoic acid
CID 141242494
4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 158829368
2-methylheptan-3-yl hydrogen carbonate
CID 87132104
5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
CID 139909233
1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate
CID 69118928
1-(2,5-dibromo-4-methylphenyl)-2-ethylhexan-1-one
CID 81468373
5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid
CID 139911687
2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid
CID 54125036

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-2-(2-methylheptan-3-yloxycarbonyl)benzoic acid?
The IUPAC name of 5-bromo-4-methyl-2-(2-methylheptan-3-yloxycarbonyl)benzoic acid (CID 69124413) is 5-bromo-4-methyl-2-(2-methylheptan-3-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 5-bromo-4-methyl-2-(2-methylheptan-3-yloxycarbonyl)benzoic acid?
The canonical SMILES for 5-bromo-4-methyl-2-(2-methylheptan-3-yloxycarbonyl)benzoic acid is CCCCC(OC(=O)c1cc(C)c(Br)cc1C(=O)O)C(C)C.
What is the InChIKey of 5-bromo-4-methyl-2-(2-methylheptan-3-yloxycarbonyl)benzoic acid?
The InChIKey is MLNRUKKRLOQWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO4/c1-5-6-7-15(10(2)3)22-17(21)13-8-11(4)14(18)9-12(13)16(19)20/h8-10,15H,5-7H2,1-4H3,(H,19,20).
What are the key properties of 5-bromo-4-methyl-2-(2-methylheptan-3-yloxycarbonyl)benzoic acid?
5-bromo-4-methyl-2-(2-methylheptan-3-yloxycarbonyl)benzoic acid has a molecular weight of 371.27 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-2-(2-methylheptan-3-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 69124413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).