12-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)dodecanal

C20H33F5O2 — CID 90754740

IUPAC12-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)dodecanal
SMILESO=CC(CCCCCCCCCCOC1CCCCC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H33F5O2/c21-19(22,20(23,24)25)17(16-26)12-8-5-3-1-2-4-6-11-15-27-18-13-9-7-10-14-18/h16-18H,1-15H2
InChIKeyZYLQKEXZQRJCHA-UHFFFAOYSA-N
MW400.47 g/mol
LogP6.86
Rot. Bonds14

About 12-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)dodecanal

12-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)dodecanal (PubChem CID 90754740) has the molecular formula C20H33F5O2 and a molecular weight of 400.47 g/mol. Its IUPAC name is 12-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)dodecanal.

Molecular Properties

Compound Name12-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)dodecanal
PubChem CID90754740
Molecular FormulaC20H33F5O2
Molecular Weight400.47 g/mol
Exact Mass400.24
IUPAC Name12-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)dodecanal
SMILESO=CC(CCCCCCCCCCOC1CCCCC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H33F5O2/c21-19(22,20(23,24)25)17(16-26)12-8-5-3-1-2-4-6-11-15-27-18-13-9-7-10-14-18/h16-18H,1-15H2
InChIKeyZYLQKEXZQRJCHA-UHFFFAOYSA-N
XLogP6.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 56.86
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
10-Cyclohexyloxy-2-(fluoromethyl)decanal
CID 90950097
12-Cyclohexyloxy-2-(fluoromethyl)dodecanal
CID 91086959
16-Cyclohexyloxy-2-(fluoromethyl)hexadecanal
CID 91124045
20-Cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)icosanal
CID 91134545
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 12-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)dodecanal?
The IUPAC name of 12-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)dodecanal (CID 90754740) is 12-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)dodecanal.
What is the SMILES notation for 12-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)dodecanal?
The canonical SMILES for 12-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)dodecanal is O=CC(CCCCCCCCCCOC1CCCCC1)C(F)(F)C(F)(F)F.
What is the InChIKey of 12-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)dodecanal?
The InChIKey is ZYLQKEXZQRJCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F5O2/c21-19(22,20(23,24)25)17(16-26)12-8-5-3-1-2-4-6-11-15-27-18-13-9-7-10-14-18/h16-18H,1-15H2.
What are the key properties of 12-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)dodecanal?
12-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)dodecanal has a molecular weight of 400.47 g/mol, XLogP of 6.86, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)dodecanal is sourced from PubChem (CID 90754740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).