16-cyclohexyloxy-2-propylsulfanylhexadecanal

C25H48O2S — CID 91326746

IUPAC16-cyclohexyloxy-2-propylsulfanylhexadecanal
SMILESCCCSC(C=O)CCCCCCCCCCCCCCOC1CCCCC1
InChIInChI=1S/C25H48O2S/c1-2-22-28-25(23-26)20-16-11-9-7-5-3-4-6-8-10-12-17-21-27-24-18-14-13-15-19-24/h23-25H,2-22H2,1H3
InChIKeyRTFBBUUVEBLZFM-UHFFFAOYSA-N
MW412.72 g/mol
LogP8.12
Rot. Bonds20

About 16-cyclohexyloxy-2-propylsulfanylhexadecanal

16-cyclohexyloxy-2-propylsulfanylhexadecanal (PubChem CID 91326746) has the molecular formula C25H48O2S and a molecular weight of 412.72 g/mol. Its IUPAC name is 16-cyclohexyloxy-2-propylsulfanylhexadecanal.

Molecular Properties

Compound Name16-cyclohexyloxy-2-propylsulfanylhexadecanal
PubChem CID91326746
Molecular FormulaC25H48O2S
Molecular Weight412.72 g/mol
Exact Mass412.34
IUPAC Name16-cyclohexyloxy-2-propylsulfanylhexadecanal
SMILESCCCSC(C=O)CCCCCCCCCCCCCCOC1CCCCC1
InChIInChI=1S/C25H48O2S/c1-2-22-28-25(23-26)20-16-11-9-7-5-3-4-6-8-10-12-17-21-27-24-18-14-13-15-19-24/h23-25H,2-22H2,1H3
InChIKeyRTFBBUUVEBLZFM-UHFFFAOYSA-N
XLogP8.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.72
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 16-cyclohexyloxy-2-propylsulfanylhexadecanal?
The IUPAC name of 16-cyclohexyloxy-2-propylsulfanylhexadecanal (CID 91326746) is 16-cyclohexyloxy-2-propylsulfanylhexadecanal.
What is the SMILES notation for 16-cyclohexyloxy-2-propylsulfanylhexadecanal?
The canonical SMILES for 16-cyclohexyloxy-2-propylsulfanylhexadecanal is CCCSC(C=O)CCCCCCCCCCCCCCOC1CCCCC1.
What is the InChIKey of 16-cyclohexyloxy-2-propylsulfanylhexadecanal?
The InChIKey is RTFBBUUVEBLZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O2S/c1-2-22-28-25(23-26)20-16-11-9-7-5-3-4-6-8-10-12-17-21-27-24-18-14-13-15-19-24/h23-25H,2-22H2,1H3.
What are the key properties of 16-cyclohexyloxy-2-propylsulfanylhexadecanal?
16-cyclohexyloxy-2-propylsulfanylhexadecanal has a molecular weight of 412.72 g/mol, XLogP of 8.12, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-cyclohexyloxy-2-propylsulfanylhexadecanal is sourced from PubChem (CID 91326746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).