20-cyclohexyloxy-2-(dichloromethyl)icosanal

C27H50Cl2O2 — CID 91495181

IUPAC20-cyclohexyloxy-2-(dichloromethyl)icosanal
SMILESO=CC(CCCCCCCCCCCCCCCCCCOC1CCCCC1)C(Cl)Cl
InChIInChI=1S/C27H50Cl2O2/c28-27(29)25(24-30)20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-31-26-21-17-15-18-22-26/h24-27H,1-23H2
InChIKeyWKBNUBPKBFIODT-UHFFFAOYSA-N
MW477.60 g/mol
LogP9.59
Rot. Bonds22

About 20-cyclohexyloxy-2-(dichloromethyl)icosanal

20-cyclohexyloxy-2-(dichloromethyl)icosanal (PubChem CID 91495181) has the molecular formula C27H50Cl2O2 and a molecular weight of 477.60 g/mol. Its IUPAC name is 20-cyclohexyloxy-2-(dichloromethyl)icosanal.

Molecular Properties

Compound Name20-cyclohexyloxy-2-(dichloromethyl)icosanal
PubChem CID91495181
Molecular FormulaC27H50Cl2O2
Molecular Weight477.60 g/mol
Exact Mass476.32
IUPAC Name20-cyclohexyloxy-2-(dichloromethyl)icosanal
SMILESO=CC(CCCCCCCCCCCCCCCCCCOC1CCCCC1)C(Cl)Cl
InChIInChI=1S/C27H50Cl2O2/c28-27(29)25(24-30)20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-31-26-21-17-15-18-22-26/h24-27H,1-23H2
InChIKeyWKBNUBPKBFIODT-UHFFFAOYSA-N
XLogP9.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 59.59
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 20-cyclohexyloxy-2-(dichloromethyl)icosanal?
The IUPAC name of 20-cyclohexyloxy-2-(dichloromethyl)icosanal (CID 91495181) is 20-cyclohexyloxy-2-(dichloromethyl)icosanal.
What is the SMILES notation for 20-cyclohexyloxy-2-(dichloromethyl)icosanal?
The canonical SMILES for 20-cyclohexyloxy-2-(dichloromethyl)icosanal is O=CC(CCCCCCCCCCCCCCCCCCOC1CCCCC1)C(Cl)Cl.
What is the InChIKey of 20-cyclohexyloxy-2-(dichloromethyl)icosanal?
The InChIKey is WKBNUBPKBFIODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50Cl2O2/c28-27(29)25(24-30)20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-31-26-21-17-15-18-22-26/h24-27H,1-23H2.
What are the key properties of 20-cyclohexyloxy-2-(dichloromethyl)icosanal?
20-cyclohexyloxy-2-(dichloromethyl)icosanal has a molecular weight of 477.60 g/mol, XLogP of 9.59, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-cyclohexyloxy-2-(dichloromethyl)icosanal is sourced from PubChem (CID 91495181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).