20-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)icosanal

C28H49F5O2 — CID 91134545

IUPAC20-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)icosanal
SMILESO=CC(CCCCCCCCCCCCCCCCCCOC1CCCCC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H49F5O2/c29-27(30,28(31,32)33)25(24-34)20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-35-26-21-17-15-18-22-26/h24-26H,1-23H2
InChIKeyBHNLFSWTSBFRGH-UHFFFAOYSA-N
MW512.69 g/mol
LogP9.98
Rot. Bonds22

About 20-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)icosanal

20-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)icosanal (PubChem CID 91134545) has the molecular formula C28H49F5O2 and a molecular weight of 512.69 g/mol. Its IUPAC name is 20-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)icosanal.

Molecular Properties

Compound Name20-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)icosanal
PubChem CID91134545
Molecular FormulaC28H49F5O2
Molecular Weight512.69 g/mol
Exact Mass512.37
IUPAC Name20-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)icosanal
SMILESO=CC(CCCCCCCCCCCCCCCCCCOC1CCCCC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H49F5O2/c29-27(30,28(31,32)33)25(24-34)20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-35-26-21-17-15-18-22-26/h24-26H,1-23H2
InChIKeyBHNLFSWTSBFRGH-UHFFFAOYSA-N
XLogP9.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 59.98
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(2R,3S)-2-octyloxan-3-yl]heptanal
CID 53760069
1,1,1,3,3,3-Hexafluoropropan-2-yl 3-cyclohexylpropanoate
CID 125478847
3-[4-[(2,3-Difluorocyclohexyl)oxymethyl]cyclohexyl]propanal
CID 57815749
4-[4-[Difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]cyclohexyl]cyclohexane-1-carbaldehyde
CID 59010773
4-[Difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexane-1-carbaldehyde
CID 88900202
20-Cyclohexyloxy-2-(fluoromethyl)icosanal
CID 90685384
12-Cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)dodecanal
CID 90754740
10-Cyclohexyloxy-2-(fluoromethyl)decanal
CID 90950097
12-Cyclohexyloxy-2-(fluoromethyl)dodecanal
CID 91086959
16-Cyclohexyloxy-2-(fluoromethyl)hexadecanal
CID 91124045
16-Cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)hexadecanal
CID 91215760
10-Cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)decanal
CID 91269317

Frequently Asked Questions

What is the IUPAC name of 20-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)icosanal?
The IUPAC name of 20-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)icosanal (CID 91134545) is 20-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)icosanal.
What is the SMILES notation for 20-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)icosanal?
The canonical SMILES for 20-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)icosanal is O=CC(CCCCCCCCCCCCCCCCCCOC1CCCCC1)C(F)(F)C(F)(F)F.
What is the InChIKey of 20-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)icosanal?
The InChIKey is BHNLFSWTSBFRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49F5O2/c29-27(30,28(31,32)33)25(24-34)20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-35-26-21-17-15-18-22-26/h24-26H,1-23H2.
What are the key properties of 20-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)icosanal?
20-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)icosanal has a molecular weight of 512.69 g/mol, XLogP of 9.98, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)icosanal is sourced from PubChem (CID 91134545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).