3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid

C16H19BrO4 — CID 102898227

IUPAC3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
SMILESO=C(O)c1ccc(OCC2CCC3(CCCC3)O2)c(Br)c1
InChIInChI=1S/C16H19BrO4/c17-13-9-11(15(18)19)3-4-14(13)20-10-12-5-8-16(21-12)6-1-2-7-16/h3-4,9,12H,1-2,5-8,10H2,(H,18,19)
InChIKeyAVUAJDVIDMPSGJ-UHFFFAOYSA-N
MW355.23 g/mol
LogP4.02
Rot. Bonds4

About 3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid

3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid (PubChem CID 102898227) has the molecular formula C16H19BrO4 and a molecular weight of 355.23 g/mol. Its IUPAC name is 3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
PubChem CID102898227
Molecular FormulaC16H19BrO4
Molecular Weight355.23 g/mol
Exact Mass354.05
IUPAC Name3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
SMILESO=C(O)c1ccc(OCC2CCC3(CCCC3)O2)c(Br)c1
InChIInChI=1S/C16H19BrO4/c17-13-9-11(15(18)19)3-4-14(13)20-10-12-5-8-16(21-12)6-1-2-7-16/h3-4,9,12H,1-2,5-8,10H2,(H,18,19)
InChIKeyAVUAJDVIDMPSGJ-UHFFFAOYSA-N
XLogP4.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102898225
2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane
CID 102898163
5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102896216
5-chloro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102896214
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898771
3-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid
CID 102896207
2-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzoic acid
CID 102896209
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile
CID 102898035
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde
CID 102898194
2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 107284220
1-[4-(1-oxaspiro[4.5]decan-2-ylmethoxy)phenyl]ethanone
CID 102846311
[5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]boronic acid
CID 102898830

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid?
The IUPAC name of 3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid (CID 102898227) is 3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid.
What is the SMILES notation for 3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid?
The canonical SMILES for 3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid is O=C(O)c1ccc(OCC2CCC3(CCCC3)O2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid?
The InChIKey is AVUAJDVIDMPSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO4/c17-13-9-11(15(18)19)3-4-14(13)20-10-12-5-8-16(21-12)6-1-2-7-16/h3-4,9,12H,1-2,5-8,10H2,(H,18,19).
What are the key properties of 3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid?
3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid has a molecular weight of 355.23 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid is sourced from PubChem (CID 102898227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).