20-cyclohexyloxy-2-propylsulfanylicosanal

C29H56O2S — CID 91319726

IUPAC20-cyclohexyloxy-2-propylsulfanylicosanal
SMILESCCCSC(C=O)CCCCCCCCCCCCCCCCCCOC1CCCCC1
InChIInChI=1S/C29H56O2S/c1-2-26-32-29(27-30)24-20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-25-31-28-22-18-17-19-23-28/h27-29H,2-26H2,1H3
InChIKeyOMBZTJCNPUSPAZ-UHFFFAOYSA-N
MW468.83 g/mol
LogP9.68
Rot. Bonds24

About 20-cyclohexyloxy-2-propylsulfanylicosanal

20-cyclohexyloxy-2-propylsulfanylicosanal (PubChem CID 91319726) has the molecular formula C29H56O2S and a molecular weight of 468.83 g/mol. Its IUPAC name is 20-cyclohexyloxy-2-propylsulfanylicosanal.

Molecular Properties

Compound Name20-cyclohexyloxy-2-propylsulfanylicosanal
PubChem CID91319726
Molecular FormulaC29H56O2S
Molecular Weight468.83 g/mol
Exact Mass468.40
IUPAC Name20-cyclohexyloxy-2-propylsulfanylicosanal
SMILESCCCSC(C=O)CCCCCCCCCCCCCCCCCCOC1CCCCC1
InChIInChI=1S/C29H56O2S/c1-2-26-32-29(27-30)24-20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-25-31-28-22-18-17-19-23-28/h27-29H,2-26H2,1H3
InChIKeyOMBZTJCNPUSPAZ-UHFFFAOYSA-N
XLogP9.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.83
LogP ≤ 59.68
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 20-cyclohexyloxy-2-propylsulfanylicosanal?
The IUPAC name of 20-cyclohexyloxy-2-propylsulfanylicosanal (CID 91319726) is 20-cyclohexyloxy-2-propylsulfanylicosanal.
What is the SMILES notation for 20-cyclohexyloxy-2-propylsulfanylicosanal?
The canonical SMILES for 20-cyclohexyloxy-2-propylsulfanylicosanal is CCCSC(C=O)CCCCCCCCCCCCCCCCCCOC1CCCCC1.
What is the InChIKey of 20-cyclohexyloxy-2-propylsulfanylicosanal?
The InChIKey is OMBZTJCNPUSPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O2S/c1-2-26-32-29(27-30)24-20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-25-31-28-22-18-17-19-23-28/h27-29H,2-26H2,1H3.
What are the key properties of 20-cyclohexyloxy-2-propylsulfanylicosanal?
20-cyclohexyloxy-2-propylsulfanylicosanal has a molecular weight of 468.83 g/mol, XLogP of 9.68, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-cyclohexyloxy-2-propylsulfanylicosanal is sourced from PubChem (CID 91319726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).