cyclohexyl 4-[(4-cyclohexyloxy-4-oxobutyl)disulfanyl]butanoate

C20H34O4S2 — CID 54574322

IUPACcyclohexyl 4-[(4-cyclohexyloxy-4-oxobutyl)disulfanyl]butanoate
SMILESO=C(CCCSSCCCC(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C20H34O4S2/c21-19(23-17-9-3-1-4-10-17)13-7-15-25-26-16-8-14-20(22)24-18-11-5-2-6-12-18/h17-18H,1-16H2
InChIKeyZZMFGGKIHBKNII-UHFFFAOYSA-N
MW402.62 g/mol
LogP5.68
Rot. Bonds11

About cyclohexyl 4-[(4-cyclohexyloxy-4-oxobutyl)disulfanyl]butanoate

cyclohexyl 4-[(4-cyclohexyloxy-4-oxobutyl)disulfanyl]butanoate (PubChem CID 54574322) has the molecular formula C20H34O4S2 and a molecular weight of 402.62 g/mol. Its IUPAC name is cyclohexyl 4-[(4-cyclohexyloxy-4-oxobutyl)disulfanyl]butanoate.

Molecular Properties

Compound Namecyclohexyl 4-[(4-cyclohexyloxy-4-oxobutyl)disulfanyl]butanoate
PubChem CID54574322
Molecular FormulaC20H34O4S2
Molecular Weight402.62 g/mol
Exact Mass402.19
IUPAC Namecyclohexyl 4-[(4-cyclohexyloxy-4-oxobutyl)disulfanyl]butanoate
SMILESO=C(CCCSSCCCC(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C20H34O4S2/c21-19(23-17-9-3-1-4-10-17)13-7-15-25-26-16-8-14-20(22)24-18-11-5-2-6-12-18/h17-18H,1-16H2
InChIKeyZZMFGGKIHBKNII-UHFFFAOYSA-N
XLogP5.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-[(4-cyclohexyloxy-4-oxobutyl)disulfanyl]butanoate?
The IUPAC name of cyclohexyl 4-[(4-cyclohexyloxy-4-oxobutyl)disulfanyl]butanoate (CID 54574322) is cyclohexyl 4-[(4-cyclohexyloxy-4-oxobutyl)disulfanyl]butanoate.
What is the SMILES notation for cyclohexyl 4-[(4-cyclohexyloxy-4-oxobutyl)disulfanyl]butanoate?
The canonical SMILES for cyclohexyl 4-[(4-cyclohexyloxy-4-oxobutyl)disulfanyl]butanoate is O=C(CCCSSCCCC(=O)OC1CCCCC1)OC1CCCCC1.
What is the InChIKey of cyclohexyl 4-[(4-cyclohexyloxy-4-oxobutyl)disulfanyl]butanoate?
The InChIKey is ZZMFGGKIHBKNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4S2/c21-19(23-17-9-3-1-4-10-17)13-7-15-25-26-16-8-14-20(22)24-18-11-5-2-6-12-18/h17-18H,1-16H2.
What are the key properties of cyclohexyl 4-[(4-cyclohexyloxy-4-oxobutyl)disulfanyl]butanoate?
cyclohexyl 4-[(4-cyclohexyloxy-4-oxobutyl)disulfanyl]butanoate has a molecular weight of 402.62 g/mol, XLogP of 5.68, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-[(4-cyclohexyloxy-4-oxobutyl)disulfanyl]butanoate is sourced from PubChem (CID 54574322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).