2-[2-[3-(1-propylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate

C24H44O4S2 — CID 58493015

IUPAC2-[2-[3-(1-propylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCCSSCCOC(=O)CCC1(CCC)CCCCC1
InChIInChI=1S/C24H44O4S2/c1-4-10-21(11-5-2)23(26)28-18-20-30-29-19-17-27-22(25)12-16-24(13-6-3)14-8-7-9-15-24/h21H,4-20H2,1-3H3
InChIKeySWSOILOLKFUEJA-UHFFFAOYSA-N
MW460.75 g/mol
LogP7.20
Rot. Bonds17

About 2-[2-[3-(1-propylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate

2-[2-[3-(1-propylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate (PubChem CID 58493015) has the molecular formula C24H44O4S2 and a molecular weight of 460.75 g/mol. Its IUPAC name is 2-[2-[3-(1-propylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate.

Molecular Properties

Compound Name2-[2-[3-(1-propylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate
PubChem CID58493015
Molecular FormulaC24H44O4S2
Molecular Weight460.75 g/mol
Exact Mass460.27
IUPAC Name2-[2-[3-(1-propylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCCSSCCOC(=O)CCC1(CCC)CCCCC1
InChIInChI=1S/C24H44O4S2/c1-4-10-21(11-5-2)23(26)28-18-20-30-29-19-17-27-22(25)12-16-24(13-6-3)14-8-7-9-15-24/h21H,4-20H2,1-3H3
InChIKeySWSOILOLKFUEJA-UHFFFAOYSA-N
XLogP7.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.75
LogP ≤ 57.20
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 2-[2-[3-(1-propylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate?
The IUPAC name of 2-[2-[3-(1-propylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate (CID 58493015) is 2-[2-[3-(1-propylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate.
What is the SMILES notation for 2-[2-[3-(1-propylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate?
The canonical SMILES for 2-[2-[3-(1-propylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate is CCCC(CCC)C(=O)OCCSSCCOC(=O)CCC1(CCC)CCCCC1.
What is the InChIKey of 2-[2-[3-(1-propylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate?
The InChIKey is SWSOILOLKFUEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4S2/c1-4-10-21(11-5-2)23(26)28-18-20-30-29-19-17-27-22(25)12-16-24(13-6-3)14-8-7-9-15-24/h21H,4-20H2,1-3H3.
What are the key properties of 2-[2-[3-(1-propylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate?
2-[2-[3-(1-propylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate has a molecular weight of 460.75 g/mol, XLogP of 7.20, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1-propylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate is sourced from PubChem (CID 58493015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).