5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid

C18H25BrO4 — CID 139909233

IUPAC5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
SMILESCCCCC(CCC(C)C)OC(=O)c1ccc(Br)cc1C(=O)O
InChIInChI=1S/C18H25BrO4/c1-4-5-6-14(9-7-12(2)3)23-18(22)15-10-8-13(19)11-16(15)17(20)21/h8,10-12,14H,4-7,9H2,1-3H3,(H,20,21)
InChIKeyRUNAPRYFKINCQB-UHFFFAOYSA-N
MW385.30 g/mol
LogP5.30
Rot. Bonds9

About 5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid

5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid (PubChem CID 139909233) has the molecular formula C18H25BrO4 and a molecular weight of 385.30 g/mol. Its IUPAC name is 5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
PubChem CID139909233
Molecular FormulaC18H25BrO4
Molecular Weight385.30 g/mol
Exact Mass384.09
IUPAC Name5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
SMILESCCCCC(CCC(C)C)OC(=O)c1ccc(Br)cc1C(=O)O
InChIInChI=1S/C18H25BrO4/c1-4-5-6-14(9-7-12(2)3)23-18(22)15-10-8-13(19)11-16(15)17(20)21/h8,10-12,14H,4-7,9H2,1-3H3,(H,20,21)
InChIKeyRUNAPRYFKINCQB-UHFFFAOYSA-N
XLogP5.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.30
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-bromo-2-(2-methylnonan-5-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

5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
CID 69124389
4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
CID 139911680
bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate
CID 69124711
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid
CID 139911687
2-hexadecan-8-yloxycarbonylterephthalic acid
CID 67228462
tridecan-5-yl 4-bromobenzoate
CID 603242
5-bromo-2-[(1S)-1-hydroxypentyl]benzoic acid
CID 132525503
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439
pentadecan-5-yl 3-bromobenzoate
CID 603295
trihexadecan-8-yl benzene-1,2,4-tricarboxylate
CID 66685729

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid?
The IUPAC name of 5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid (CID 139909233) is 5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid?
The canonical SMILES for 5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid is CCCCC(CCC(C)C)OC(=O)c1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid?
The InChIKey is RUNAPRYFKINCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO4/c1-4-5-6-14(9-7-12(2)3)23-18(22)15-10-8-13(19)11-16(15)17(20)21/h8,10-12,14H,4-7,9H2,1-3H3,(H,20,21).
What are the key properties of 5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid?
5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid has a molecular weight of 385.30 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 139909233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).