20-cyclohexyloxy-2-(fluoromethyl)icosanal

C27H51FO2 — CID 90685384

IUPAC20-cyclohexyloxy-2-(fluoromethyl)icosanal
SMILESO=CC(CF)CCCCCCCCCCCCCCCCCCOC1CCCCC1
InChIInChI=1S/C27H51FO2/c28-24-26(25-29)20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-30-27-21-17-15-18-22-27/h25-27H,1-24H2
InChIKeyWWQMFSABVPYJEU-UHFFFAOYSA-N
MW426.70 g/mol
LogP8.75
Rot. Bonds22

About 20-cyclohexyloxy-2-(fluoromethyl)icosanal

20-cyclohexyloxy-2-(fluoromethyl)icosanal (PubChem CID 90685384) has the molecular formula C27H51FO2 and a molecular weight of 426.70 g/mol. Its IUPAC name is 20-cyclohexyloxy-2-(fluoromethyl)icosanal.

Molecular Properties

Compound Name20-cyclohexyloxy-2-(fluoromethyl)icosanal
PubChem CID90685384
Molecular FormulaC27H51FO2
Molecular Weight426.70 g/mol
Exact Mass426.39
IUPAC Name20-cyclohexyloxy-2-(fluoromethyl)icosanal
SMILESO=CC(CF)CCCCCCCCCCCCCCCCCCOC1CCCCC1
InChIInChI=1S/C27H51FO2/c28-24-26(25-29)20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-30-27-21-17-15-18-22-27/h25-27H,1-24H2
InChIKeyWWQMFSABVPYJEU-UHFFFAOYSA-N
XLogP8.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.70
LogP ≤ 58.75
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 20-cyclohexyloxy-2-(fluoromethyl)icosanal?
The IUPAC name of 20-cyclohexyloxy-2-(fluoromethyl)icosanal (CID 90685384) is 20-cyclohexyloxy-2-(fluoromethyl)icosanal.
What is the SMILES notation for 20-cyclohexyloxy-2-(fluoromethyl)icosanal?
The canonical SMILES for 20-cyclohexyloxy-2-(fluoromethyl)icosanal is O=CC(CF)CCCCCCCCCCCCCCCCCCOC1CCCCC1.
What is the InChIKey of 20-cyclohexyloxy-2-(fluoromethyl)icosanal?
The InChIKey is WWQMFSABVPYJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51FO2/c28-24-26(25-29)20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-30-27-21-17-15-18-22-27/h25-27H,1-24H2.
What are the key properties of 20-cyclohexyloxy-2-(fluoromethyl)icosanal?
20-cyclohexyloxy-2-(fluoromethyl)icosanal has a molecular weight of 426.70 g/mol, XLogP of 8.75, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-cyclohexyloxy-2-(fluoromethyl)icosanal is sourced from PubChem (CID 90685384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).