methyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate

C14H26O4S2 — CID 141221239

IUPACmethyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate
SMILESCCC(CCSSCCC(CC)C(=O)OC)C(=O)OC
InChIInChI=1S/C14H26O4S2/c1-5-11(13(15)17-3)7-9-19-20-10-8-12(6-2)14(16)18-4/h11-12H,5-10H2,1-4H3
InChIKeyNLCZTBOSWPUQNC-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.55
Rot. Bonds11

About methyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate

methyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate (PubChem CID 141221239) has the molecular formula C14H26O4S2 and a molecular weight of 322.49 g/mol. Its IUPAC name is methyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate
PubChem CID141221239
Molecular FormulaC14H26O4S2
Molecular Weight322.49 g/mol
Exact Mass322.13
IUPAC Namemethyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate
SMILESCCC(CCSSCCC(CC)C(=O)OC)C(=O)OC
InChIInChI=1S/C14H26O4S2/c1-5-11(13(15)17-3)7-9-19-20-10-8-12(6-2)14(16)18-4/h11-12H,5-10H2,1-4H3
InChIKeyNLCZTBOSWPUQNC-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.55
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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Related Compounds

methyl 2-ethyl-5-oxopentanoate
CID 10997312
5-methoxycarbonylheptanoic acid
CID 174416227
dimethyl 2-ethyloctadecanedioate
CID 87117347
dimethyl 2-ethylnonanedioate
CID 87129030
dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate
CID 101071261
methyl 4-chloro-2-ethyl-4-oxobutanoate
CID 21338185
trimethyl hexane-1,2,4-tricarboxylate
CID 58784992
methyl 2-(cyanomethyl)butanoate
CID 15312095
methyl 4-bromo-2-(bromomethyl)butanoate
CID 19010950
methyl 2-(aminomethyl)pentanoate
CID 65220226
methyl 2-[(3,3-dimethylbutylamino)methyl]butanoate
CID 115253205
methyl 5-ethyl-2-hydroxy-4-oxoheptanoate
CID 19688722

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate?
The IUPAC name of methyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate (CID 141221239) is methyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate.
What is the SMILES notation for methyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate?
The canonical SMILES for methyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate is CCC(CCSSCCC(CC)C(=O)OC)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate?
The InChIKey is NLCZTBOSWPUQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S2/c1-5-11(13(15)17-3)7-9-19-20-10-8-12(6-2)14(16)18-4/h11-12H,5-10H2,1-4H3.
What are the key properties of methyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate?
methyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate has a molecular weight of 322.49 g/mol, XLogP of 3.55, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate is sourced from PubChem (CID 141221239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).