18-cyclohexyloxy-2-(dichloromethyl)octadecanal

C25H46Cl2O2 — CID 91379319

IUPAC18-cyclohexyloxy-2-(dichloromethyl)octadecanal
SMILESO=CC(CCCCCCCCCCCCCCCCOC1CCCCC1)C(Cl)Cl
InChIInChI=1S/C25H46Cl2O2/c26-25(27)23(22-28)18-14-11-9-7-5-3-1-2-4-6-8-10-12-17-21-29-24-19-15-13-16-20-24/h22-25H,1-21H2
InChIKeyZQHZCAOENHYRLA-UHFFFAOYSA-N
MW449.55 g/mol
LogP8.81
Rot. Bonds20

About 18-cyclohexyloxy-2-(dichloromethyl)octadecanal

18-cyclohexyloxy-2-(dichloromethyl)octadecanal (PubChem CID 91379319) has the molecular formula C25H46Cl2O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 18-cyclohexyloxy-2-(dichloromethyl)octadecanal.

Molecular Properties

Compound Name18-cyclohexyloxy-2-(dichloromethyl)octadecanal
PubChem CID91379319
Molecular FormulaC25H46Cl2O2
Molecular Weight449.55 g/mol
Exact Mass448.29
IUPAC Name18-cyclohexyloxy-2-(dichloromethyl)octadecanal
SMILESO=CC(CCCCCCCCCCCCCCCCOC1CCCCC1)C(Cl)Cl
InChIInChI=1S/C25H46Cl2O2/c26-25(27)23(22-28)18-14-11-9-7-5-3-1-2-4-6-8-10-12-17-21-29-24-19-15-13-16-20-24/h22-25H,1-21H2
InChIKeyZQHZCAOENHYRLA-UHFFFAOYSA-N
XLogP8.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 58.81
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 18-cyclohexyloxy-2-(dichloromethyl)octadecanal?
The IUPAC name of 18-cyclohexyloxy-2-(dichloromethyl)octadecanal (CID 91379319) is 18-cyclohexyloxy-2-(dichloromethyl)octadecanal.
What is the SMILES notation for 18-cyclohexyloxy-2-(dichloromethyl)octadecanal?
The canonical SMILES for 18-cyclohexyloxy-2-(dichloromethyl)octadecanal is O=CC(CCCCCCCCCCCCCCCCOC1CCCCC1)C(Cl)Cl.
What is the InChIKey of 18-cyclohexyloxy-2-(dichloromethyl)octadecanal?
The InChIKey is ZQHZCAOENHYRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46Cl2O2/c26-25(27)23(22-28)18-14-11-9-7-5-3-1-2-4-6-8-10-12-17-21-29-24-19-15-13-16-20-24/h22-25H,1-21H2.
What are the key properties of 18-cyclohexyloxy-2-(dichloromethyl)octadecanal?
18-cyclohexyloxy-2-(dichloromethyl)octadecanal has a molecular weight of 449.55 g/mol, XLogP of 8.81, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-cyclohexyloxy-2-(dichloromethyl)octadecanal is sourced from PubChem (CID 91379319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).