ethyl 5-[(5-ethoxy-5-oxopentyl)disulfanyl]pentanoate

C14H26O4S2 — CID 102249353

IUPACethyl 5-[(5-ethoxy-5-oxopentyl)disulfanyl]pentanoate
SMILESCCOC(=O)CCCCSSCCCCC(=O)OCC
InChIInChI=1S/C14H26O4S2/c1-3-17-13(15)9-5-7-11-19-20-12-8-6-10-14(16)18-4-2/h3-12H2,1-2H3
InChIKeyZKLLTTRERMZQHW-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.83
Rot. Bonds13

About ethyl 5-[(5-ethoxy-5-oxopentyl)disulfanyl]pentanoate

ethyl 5-[(5-ethoxy-5-oxopentyl)disulfanyl]pentanoate (PubChem CID 102249353) has the molecular formula C14H26O4S2 and a molecular weight of 322.49 g/mol. Its IUPAC name is ethyl 5-[(5-ethoxy-5-oxopentyl)disulfanyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[(5-ethoxy-5-oxopentyl)disulfanyl]pentanoate
PubChem CID102249353
Molecular FormulaC14H26O4S2
Molecular Weight322.49 g/mol
Exact Mass322.13
IUPAC Nameethyl 5-[(5-ethoxy-5-oxopentyl)disulfanyl]pentanoate
SMILESCCOC(=O)CCCCSSCCCCC(=O)OCC
InChIInChI=1S/C14H26O4S2/c1-3-17-13(15)9-5-7-11-19-20-12-8-6-10-14(16)18-4-2/h3-12H2,1-2H3
InChIKeyZKLLTTRERMZQHW-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.83
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 ethyl 5-[(5-ethoxy-5-oxopentyl)disulfanyl]pentanoate?
The IUPAC name of ethyl 5-[(5-ethoxy-5-oxopentyl)disulfanyl]pentanoate (CID 102249353) is ethyl 5-[(5-ethoxy-5-oxopentyl)disulfanyl]pentanoate.
What is the SMILES notation for ethyl 5-[(5-ethoxy-5-oxopentyl)disulfanyl]pentanoate?
The canonical SMILES for ethyl 5-[(5-ethoxy-5-oxopentyl)disulfanyl]pentanoate is CCOC(=O)CCCCSSCCCCC(=O)OCC.
What is the InChIKey of ethyl 5-[(5-ethoxy-5-oxopentyl)disulfanyl]pentanoate?
The InChIKey is ZKLLTTRERMZQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S2/c1-3-17-13(15)9-5-7-11-19-20-12-8-6-10-14(16)18-4-2/h3-12H2,1-2H3.
What are the key properties of ethyl 5-[(5-ethoxy-5-oxopentyl)disulfanyl]pentanoate?
ethyl 5-[(5-ethoxy-5-oxopentyl)disulfanyl]pentanoate has a molecular weight of 322.49 g/mol, XLogP of 3.83, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-ethoxy-5-oxopentyl)disulfanyl]pentanoate is sourced from PubChem (CID 102249353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).