5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid

C15H17BrO4 — CID 79905392

IUPAC5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1OC1CCOC2(CCC2)C1
InChIInChI=1S/C15H17BrO4/c16-10-2-3-13(12(8-10)14(17)18)20-11-4-7-19-15(9-11)5-1-6-15/h2-3,8,11H,1,4-7,9H2,(H,17,18)
InChIKeyRJNZIZGOVGKCHE-UHFFFAOYSA-N
MW341.20 g/mol
LogP3.63
Rot. Bonds3

About 5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid

5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid (PubChem CID 79905392) has the molecular formula C15H17BrO4 and a molecular weight of 341.20 g/mol. Its IUPAC name is 5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
PubChem CID79905392
Molecular FormulaC15H17BrO4
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Name5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1OC1CCOC2(CCC2)C1
InChIInChI=1S/C15H17BrO4/c16-10-2-3-13(12(8-10)14(17)18)20-11-4-7-19-15(9-11)5-1-6-15/h2-3,8,11H,1,4-7,9H2,(H,17,18)
InChIKeyRJNZIZGOVGKCHE-UHFFFAOYSA-N
XLogP3.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 115297905
5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenesulfonamide
CID 79900573
4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane
CID 79906041
3-(5-oxaspiro[3.5]nonan-8-yloxy)pyridine-4-carboxylic acid
CID 81445391
9-(5-bromo-2-methylphenoxy)-6-oxaspiro[4.5]decane
CID 107284316
9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane
CID 79894152
1-[4-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]ethanamine
CID 102946379
methyl 5-amino-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoate
CID 106955854
8-(3-bromophenoxy)-5-oxaspiro[3.5]nonane
CID 79906398
5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904366
2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79904501
2-amino-6-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 107341466

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid?
The IUPAC name of 5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid (CID 79905392) is 5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid.
What is the SMILES notation for 5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid?
The canonical SMILES for 5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid is O=C(O)c1cc(Br)ccc1OC1CCOC2(CCC2)C1.
What is the InChIKey of 5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid?
The InChIKey is RJNZIZGOVGKCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO4/c16-10-2-3-13(12(8-10)14(17)18)20-11-4-7-19-15(9-11)5-1-6-15/h2-3,8,11H,1,4-7,9H2,(H,17,18).
What are the key properties of 5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid?
5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid has a molecular weight of 341.20 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid is sourced from PubChem (CID 79905392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).