3-bromo-5-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde

C16H19BrO4 — CID 79901943

IUPAC3-bromo-5-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde
SMILESCOc1cc(C=O)cc(Br)c1OC1CCOC2(CCC2)C1
InChIInChI=1S/C16H19BrO4/c1-19-14-8-11(10-18)7-13(17)15(14)21-12-3-6-20-16(9-12)4-2-5-16/h7-8,10,12H,2-6,9H2,1H3
InChIKeyLNOKKZKSERBKLS-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.75
Rot. Bonds4

About 3-bromo-5-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde

3-bromo-5-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde (PubChem CID 79901943) has the molecular formula C16H19BrO4 and a molecular weight of 355.23 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde
PubChem CID79901943
Molecular FormulaC16H19BrO4
Molecular Weight355.23 g/mol
Exact Mass354.05
IUPAC Name3-bromo-5-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde
SMILESCOc1cc(C=O)cc(Br)c1OC1CCOC2(CCC2)C1
InChIInChI=1S/C16H19BrO4/c1-19-14-8-11(10-18)7-13(17)15(14)21-12-3-6-20-16(9-12)4-2-5-16/h7-8,10,12H,2-6,9H2,1H3
InChIKeyLNOKKZKSERBKLS-UHFFFAOYSA-N
XLogP3.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde?
The IUPAC name of 3-bromo-5-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde (CID 79901943) is 3-bromo-5-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde.
What is the SMILES notation for 3-bromo-5-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde?
The canonical SMILES for 3-bromo-5-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde is COc1cc(C=O)cc(Br)c1OC1CCOC2(CCC2)C1.
What is the InChIKey of 3-bromo-5-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde?
The InChIKey is LNOKKZKSERBKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO4/c1-19-14-8-11(10-18)7-13(17)15(14)21-12-3-6-20-16(9-12)4-2-5-16/h7-8,10,12H,2-6,9H2,1H3.
What are the key properties of 3-bromo-5-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde?
3-bromo-5-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde has a molecular weight of 355.23 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde is sourced from PubChem (CID 79901943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).