2-(2-acetyl-6-bromo-4-methoxycarbonylphenoxy)octanoic acid

C18H23BrO6 — CID 139561662

IUPAC2-(2-acetyl-6-bromo-4-methoxycarbonylphenoxy)octanoic acid
SMILESCCCCCCC(Oc1c(Br)cc(C(=O)OC)cc1C(C)=O)C(=O)O
InChIInChI=1S/C18H23BrO6/c1-4-5-6-7-8-15(17(21)22)25-16-13(11(2)20)9-12(10-14(16)19)18(23)24-3/h9-10,15H,4-8H2,1-3H3,(H,21,22)
InChIKeyDSOVIOBKKZVBIX-UHFFFAOYSA-N
MW415.28 g/mol
LogP4.24
Rot. Bonds10

About 2-(2-acetyl-6-bromo-4-methoxycarbonylphenoxy)octanoic acid

2-(2-acetyl-6-bromo-4-methoxycarbonylphenoxy)octanoic acid (PubChem CID 139561662) has the molecular formula C18H23BrO6 and a molecular weight of 415.28 g/mol. Its IUPAC name is 2-(2-acetyl-6-bromo-4-methoxycarbonylphenoxy)octanoic acid.

Molecular Properties

Compound Name2-(2-acetyl-6-bromo-4-methoxycarbonylphenoxy)octanoic acid
PubChem CID139561662
Molecular FormulaC18H23BrO6
Molecular Weight415.28 g/mol
Exact Mass414.07
IUPAC Name2-(2-acetyl-6-bromo-4-methoxycarbonylphenoxy)octanoic acid
SMILESCCCCCCC(Oc1c(Br)cc(C(=O)OC)cc1C(C)=O)C(=O)O
InChIInChI=1S/C18H23BrO6/c1-4-5-6-7-8-15(17(21)22)25-16-13(11(2)20)9-12(10-14(16)19)18(23)24-3/h9-10,15H,4-8H2,1-3H3,(H,21,22)
InChIKeyDSOVIOBKKZVBIX-UHFFFAOYSA-N
XLogP4.24
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-6-bromo-4-methoxycarbonylphenoxy)octanoic acid?
The IUPAC name of 2-(2-acetyl-6-bromo-4-methoxycarbonylphenoxy)octanoic acid (CID 139561662) is 2-(2-acetyl-6-bromo-4-methoxycarbonylphenoxy)octanoic acid.
What is the SMILES notation for 2-(2-acetyl-6-bromo-4-methoxycarbonylphenoxy)octanoic acid?
The canonical SMILES for 2-(2-acetyl-6-bromo-4-methoxycarbonylphenoxy)octanoic acid is CCCCCCC(Oc1c(Br)cc(C(=O)OC)cc1C(C)=O)C(=O)O.
What is the InChIKey of 2-(2-acetyl-6-bromo-4-methoxycarbonylphenoxy)octanoic acid?
The InChIKey is DSOVIOBKKZVBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrO6/c1-4-5-6-7-8-15(17(21)22)25-16-13(11(2)20)9-12(10-14(16)19)18(23)24-3/h9-10,15H,4-8H2,1-3H3,(H,21,22).
What are the key properties of 2-(2-acetyl-6-bromo-4-methoxycarbonylphenoxy)octanoic acid?
2-(2-acetyl-6-bromo-4-methoxycarbonylphenoxy)octanoic acid has a molecular weight of 415.28 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-6-bromo-4-methoxycarbonylphenoxy)octanoic acid is sourced from PubChem (CID 139561662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).