2-chloro-20-cyclohexyloxyicosanal

C26H49ClO2 — CID 91606148

IUPAC2-chloro-20-cyclohexyloxyicosanal
SMILESO=CC(Cl)CCCCCCCCCCCCCCCCCCOC1CCCCC1
InChIInChI=1S/C26H49ClO2/c27-25(24-28)20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-29-26-21-17-15-18-22-26/h24-26H,1-23H2
InChIKeyMRGWUJVTQDBGLV-UHFFFAOYSA-N
MW429.13 g/mol
LogP8.77
Rot. Bonds21

About 2-chloro-20-cyclohexyloxyicosanal

2-chloro-20-cyclohexyloxyicosanal (PubChem CID 91606148) has the molecular formula C26H49ClO2 and a molecular weight of 429.13 g/mol. Its IUPAC name is 2-chloro-20-cyclohexyloxyicosanal.

Molecular Properties

Compound Name2-chloro-20-cyclohexyloxyicosanal
PubChem CID91606148
Molecular FormulaC26H49ClO2
Molecular Weight429.13 g/mol
Exact Mass428.34
IUPAC Name2-chloro-20-cyclohexyloxyicosanal
SMILESO=CC(Cl)CCCCCCCCCCCCCCCCCCOC1CCCCC1
InChIInChI=1S/C26H49ClO2/c27-25(24-28)20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-29-26-21-17-15-18-22-26/h24-26H,1-23H2
InChIKeyMRGWUJVTQDBGLV-UHFFFAOYSA-N
XLogP8.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.13
LogP ≤ 58.77
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 2-chloro-20-cyclohexyloxyicosanal?
The IUPAC name of 2-chloro-20-cyclohexyloxyicosanal (CID 91606148) is 2-chloro-20-cyclohexyloxyicosanal.
What is the SMILES notation for 2-chloro-20-cyclohexyloxyicosanal?
The canonical SMILES for 2-chloro-20-cyclohexyloxyicosanal is O=CC(Cl)CCCCCCCCCCCCCCCCCCOC1CCCCC1.
What is the InChIKey of 2-chloro-20-cyclohexyloxyicosanal?
The InChIKey is MRGWUJVTQDBGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49ClO2/c27-25(24-28)20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-29-26-21-17-15-18-22-26/h24-26H,1-23H2.
What are the key properties of 2-chloro-20-cyclohexyloxyicosanal?
2-chloro-20-cyclohexyloxyicosanal has a molecular weight of 429.13 g/mol, XLogP of 8.77, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-20-cyclohexyloxyicosanal is sourced from PubChem (CID 91606148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).