carbon dioxide;2-[2-[3-(1-methylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate

C23H40O6S2 — CID 123473532

IUPACcarbon dioxide;2-[2-[3-(1-methylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCCSSCCOC(=O)CCC1(C)CCCCC1.O=C=O
InChIInChI=1S/C22H40O4S2.CO2/c1-4-9-19(10-5-2)21(24)26-16-18-28-27-17-15-25-20(23)11-14-22(3)12-7-6-8-13-22;2-1-3/h19H,4-18H2,1-3H3;
InChIKeyDOMNCNUIOZACPC-UHFFFAOYSA-N
MW476.70 g/mol
LogP5.84
Rot. Bonds15

About carbon dioxide;2-[2-[3-(1-methylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate

carbon dioxide;2-[2-[3-(1-methylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate (PubChem CID 123473532) has the molecular formula C23H40O6S2 and a molecular weight of 476.70 g/mol. Its IUPAC name is carbon dioxide;2-[2-[3-(1-methylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate.

Molecular Properties

Compound Namecarbon dioxide;2-[2-[3-(1-methylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate
PubChem CID123473532
Molecular FormulaC23H40O6S2
Molecular Weight476.70 g/mol
Exact Mass476.23
IUPAC Namecarbon dioxide;2-[2-[3-(1-methylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCCSSCCOC(=O)CCC1(C)CCCCC1.O=C=O
InChIInChI=1S/C22H40O4S2.CO2/c1-4-9-19(10-5-2)21(24)26-16-18-28-27-17-15-25-20(23)11-14-22(3)12-7-6-8-13-22;2-1-3/h19H,4-18H2,1-3H3;
InChIKeyDOMNCNUIOZACPC-UHFFFAOYSA-N
XLogP5.84
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.70
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 carbon dioxide;2-[2-[3-(1-methylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate?
The IUPAC name of carbon dioxide;2-[2-[3-(1-methylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate (CID 123473532) is carbon dioxide;2-[2-[3-(1-methylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate.
What is the SMILES notation for carbon dioxide;2-[2-[3-(1-methylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate?
The canonical SMILES for carbon dioxide;2-[2-[3-(1-methylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate is CCCC(CCC)C(=O)OCCSSCCOC(=O)CCC1(C)CCCCC1.O=C=O.
What is the InChIKey of carbon dioxide;2-[2-[3-(1-methylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate?
The InChIKey is DOMNCNUIOZACPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4S2.CO2/c1-4-9-19(10-5-2)21(24)26-16-18-28-27-17-15-25-20(23)11-14-22(3)12-7-6-8-13-22;2-1-3/h19H,4-18H2,1-3H3;.
What are the key properties of carbon dioxide;2-[2-[3-(1-methylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate?
carbon dioxide;2-[2-[3-(1-methylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate has a molecular weight of 476.70 g/mol, XLogP of 5.84, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-[2-[3-(1-methylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate is sourced from PubChem (CID 123473532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).