16-cyclohexyloxy-2-(dichloromethyl)hexadecanal

C23H42Cl2O2 — CID 90907043

IUPAC16-cyclohexyloxy-2-(dichloromethyl)hexadecanal
SMILESO=CC(CCCCCCCCCCCCCCOC1CCCCC1)C(Cl)Cl
InChIInChI=1S/C23H42Cl2O2/c24-23(25)21(20-26)16-12-9-7-5-3-1-2-4-6-8-10-15-19-27-22-17-13-11-14-18-22/h20-23H,1-19H2
InChIKeyKNKFCXDQLCBCKP-UHFFFAOYSA-N
MW421.49 g/mol
LogP8.03
Rot. Bonds18

About 16-cyclohexyloxy-2-(dichloromethyl)hexadecanal

16-cyclohexyloxy-2-(dichloromethyl)hexadecanal (PubChem CID 90907043) has the molecular formula C23H42Cl2O2 and a molecular weight of 421.49 g/mol. Its IUPAC name is 16-cyclohexyloxy-2-(dichloromethyl)hexadecanal.

Molecular Properties

Compound Name16-cyclohexyloxy-2-(dichloromethyl)hexadecanal
PubChem CID90907043
Molecular FormulaC23H42Cl2O2
Molecular Weight421.49 g/mol
Exact Mass420.26
IUPAC Name16-cyclohexyloxy-2-(dichloromethyl)hexadecanal
SMILESO=CC(CCCCCCCCCCCCCCOC1CCCCC1)C(Cl)Cl
InChIInChI=1S/C23H42Cl2O2/c24-23(25)21(20-26)16-12-9-7-5-3-1-2-4-6-8-10-15-19-27-22-17-13-11-14-18-22/h20-23H,1-19H2
InChIKeyKNKFCXDQLCBCKP-UHFFFAOYSA-N
XLogP8.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 58.03
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 16-cyclohexyloxy-2-(dichloromethyl)hexadecanal?
The IUPAC name of 16-cyclohexyloxy-2-(dichloromethyl)hexadecanal (CID 90907043) is 16-cyclohexyloxy-2-(dichloromethyl)hexadecanal.
What is the SMILES notation for 16-cyclohexyloxy-2-(dichloromethyl)hexadecanal?
The canonical SMILES for 16-cyclohexyloxy-2-(dichloromethyl)hexadecanal is O=CC(CCCCCCCCCCCCCCOC1CCCCC1)C(Cl)Cl.
What is the InChIKey of 16-cyclohexyloxy-2-(dichloromethyl)hexadecanal?
The InChIKey is KNKFCXDQLCBCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42Cl2O2/c24-23(25)21(20-26)16-12-9-7-5-3-1-2-4-6-8-10-15-19-27-22-17-13-11-14-18-22/h20-23H,1-19H2.
What are the key properties of 16-cyclohexyloxy-2-(dichloromethyl)hexadecanal?
16-cyclohexyloxy-2-(dichloromethyl)hexadecanal has a molecular weight of 421.49 g/mol, XLogP of 8.03, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-cyclohexyloxy-2-(dichloromethyl)hexadecanal is sourced from PubChem (CID 90907043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).