16-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dimethylhexadecanal

C25H46O2 — CID 91486739

IUPAC16-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dimethylhexadecanal
SMILESCC(C)(CCCCCC=O)CCCCCCCCCOC1CC2CCC1C2
InChIInChI=1S/C25H46O2/c1-25(2,17-11-7-8-12-18-26)16-10-6-4-3-5-9-13-19-27-24-21-22-14-15-23(24)20-22/h18,22-24H,3-17,19-21H2,1-2H3
InChIKeyXRAPQORAQOYZTQ-UHFFFAOYSA-N
MW378.64 g/mol
LogP7.49
Rot. Bonds17

About 16-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dimethylhexadecanal

16-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dimethylhexadecanal (PubChem CID 91486739) has the molecular formula C25H46O2 and a molecular weight of 378.64 g/mol. Its IUPAC name is 16-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dimethylhexadecanal.

Molecular Properties

Compound Name16-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dimethylhexadecanal
PubChem CID91486739
Molecular FormulaC25H46O2
Molecular Weight378.64 g/mol
Exact Mass378.35
IUPAC Name16-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dimethylhexadecanal
SMILESCC(C)(CCCCCC=O)CCCCCCCCCOC1CC2CCC1C2
InChIInChI=1S/C25H46O2/c1-25(2,17-11-7-8-12-18-26)16-10-6-4-3-5-9-13-19-27-24-21-22-14-15-23(24)20-22/h18,22-24H,3-17,19-21H2,1-2H3
InChIKeyXRAPQORAQOYZTQ-UHFFFAOYSA-N
XLogP7.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dimethylhexadecanal?
The IUPAC name of 16-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dimethylhexadecanal (CID 91486739) is 16-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dimethylhexadecanal.
What is the SMILES notation for 16-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dimethylhexadecanal?
The canonical SMILES for 16-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dimethylhexadecanal is CC(C)(CCCCCC=O)CCCCCCCCCOC1CC2CCC1C2.
What is the InChIKey of 16-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dimethylhexadecanal?
The InChIKey is XRAPQORAQOYZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O2/c1-25(2,17-11-7-8-12-18-26)16-10-6-4-3-5-9-13-19-27-24-21-22-14-15-23(24)20-22/h18,22-24H,3-17,19-21H2,1-2H3.
What are the key properties of 16-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dimethylhexadecanal?
16-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dimethylhexadecanal has a molecular weight of 378.64 g/mol, XLogP of 7.49, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2-bicyclo[2.2.1]heptanyloxy)-7,7-dimethylhexadecanal is sourced from PubChem (CID 91486739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).