5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde

C16H19BrO3 — CID 102898194

IUPAC5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde
SMILESO=Cc1cc(Br)ccc1OCC1CCC2(CCCC2)O1
InChIInChI=1S/C16H19BrO3/c17-13-3-4-15(12(9-13)10-18)19-11-14-5-8-16(20-14)6-1-2-7-16/h3-4,9-10,14H,1-2,5-8,11H2
InChIKeyZSZOFVQRWRLTRF-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.13
Rot. Bonds4

About 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde

5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde (PubChem CID 102898194) has the molecular formula C16H19BrO3 and a molecular weight of 339.23 g/mol. Its IUPAC name is 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde.

Molecular Properties

Compound Name5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde
PubChem CID102898194
Molecular FormulaC16H19BrO3
Molecular Weight339.23 g/mol
Exact Mass338.05
IUPAC Name5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde
SMILESO=Cc1cc(Br)ccc1OCC1CCC2(CCCC2)O1
InChIInChI=1S/C16H19BrO3/c17-13-3-4-15(12(9-13)10-18)19-11-14-5-8-16(20-14)6-1-2-7-16/h3-4,9-10,14H,1-2,5-8,11H2
InChIKeyZSZOFVQRWRLTRF-UHFFFAOYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102898225
2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 107284220
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile
CID 102898035
2-[(3-bromophenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102898159
2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane
CID 102898163
3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102898227
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898771
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-[(4-fluoro-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102901535
3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896191
(1S)-1-[3-methyl-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]ethanol
CID 102898677

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde?
The IUPAC name of 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde (CID 102898194) is 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde.
What is the SMILES notation for 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde?
The canonical SMILES for 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde is O=Cc1cc(Br)ccc1OCC1CCC2(CCCC2)O1.
What is the InChIKey of 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde?
The InChIKey is ZSZOFVQRWRLTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3/c17-13-3-4-15(12(9-13)10-18)19-11-14-5-8-16(20-14)6-1-2-7-16/h3-4,9-10,14H,1-2,5-8,11H2.
What are the key properties of 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde?
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde has a molecular weight of 339.23 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde is sourced from PubChem (CID 102898194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).