5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid

C18H25BrO4 — CID 139911687

IUPAC5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid
SMILESCCc1cc(C(=O)OC(CC)CCC(C)C)c(C(=O)O)cc1Br
InChIInChI=1S/C18H25BrO4/c1-5-12-9-15(14(17(20)21)10-16(12)19)18(22)23-13(6-2)8-7-11(3)4/h9-11,13H,5-8H2,1-4H3,(H,20,21)
InChIKeyXGHBHZNDXQOCDE-UHFFFAOYSA-N
MW385.30 g/mol
LogP5.08
Rot. Bonds8

About 5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid

5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid (PubChem CID 139911687) has the molecular formula C18H25BrO4 and a molecular weight of 385.30 g/mol. Its IUPAC name is 5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid
PubChem CID139911687
Molecular FormulaC18H25BrO4
Molecular Weight385.30 g/mol
Exact Mass384.09
IUPAC Name5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid
SMILESCCc1cc(C(=O)OC(CC)CCC(C)C)c(C(=O)O)cc1Br
InChIInChI=1S/C18H25BrO4/c1-5-12-9-15(14(17(20)21)10-16(12)19)18(22)23-13(6-2)8-7-11(3)4/h9-11,13H,5-8H2,1-4H3,(H,20,21)
InChIKeyXGHBHZNDXQOCDE-UHFFFAOYSA-N
XLogP5.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.30
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis(6-methylheptan-3-yl) 4-chloro-5-ethylbenzene-1,2-dicarboxylate
CID 69124828
5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
CID 69124389
4-bromo-5-ethylphthalic acid
CID 91027917
bis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate
CID 69125562
4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
CID 139911680
5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
CID 139909233
bis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate
CID 23502290
2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
CID 54148772
4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid
CID 139911678
5-bromo-4-methyl-2-(2-methylheptan-3-yloxycarbonyl)benzoic acid
CID 69124413
3,4-bis(octan-3-yloxycarbonyl)benzoic acid
CID 137359169
5-bromo-4-ethyl-2-fluorobenzoic acid
CID 58909932

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid?
The IUPAC name of 5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid (CID 139911687) is 5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid?
The canonical SMILES for 5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid is CCc1cc(C(=O)OC(CC)CCC(C)C)c(C(=O)O)cc1Br.
What is the InChIKey of 5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid?
The InChIKey is XGHBHZNDXQOCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO4/c1-5-12-9-15(14(17(20)21)10-16(12)19)18(22)23-13(6-2)8-7-11(3)4/h9-11,13H,5-8H2,1-4H3,(H,20,21).
What are the key properties of 5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid?
5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid has a molecular weight of 385.30 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 139911687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).