tridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate

C36H70O4S — CID 134207786

IUPACtridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate
SMILESCCCCCCCCCCCCCOC(=O)C(CCC)SC(CCC)C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C36H70O4S/c1-5-9-11-13-15-17-19-21-23-25-27-31-39-35(37)33(29-7-3)41-34(30-8-4)36(38)40-32-28-26-24-22-20-18-16-14-12-10-6-2/h33-34H,5-32H2,1-4H3
InChIKeyZXYJSYYYLBBNSF-UHFFFAOYSA-N
MW599.02 g/mol
LogP11.77
Rot. Bonds32

About tridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate

tridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate (PubChem CID 134207786) has the molecular formula C36H70O4S and a molecular weight of 599.02 g/mol. Its IUPAC name is tridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate.

Molecular Properties

Compound Nametridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate
PubChem CID134207786
Molecular FormulaC36H70O4S
Molecular Weight599.02 g/mol
Exact Mass598.50
IUPAC Nametridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate
SMILESCCCCCCCCCCCCCOC(=O)C(CCC)SC(CCC)C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C36H70O4S/c1-5-9-11-13-15-17-19-21-23-25-27-31-39-35(37)33(29-7-3)41-34(30-8-4)36(38)40-32-28-26-24-22-20-18-16-14-12-10-6-2/h33-34H,5-32H2,1-4H3
InChIKeyZXYJSYYYLBBNSF-UHFFFAOYSA-N
XLogP11.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.02
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 155386637
nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate
CID 155386624
octyl 2-methylsulfanylbutanoate
CID 121365642
bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate
CID 71429152
tridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate
CID 14454729
heptyl (2R)-2-aminopentanoate
CID 107565724
heptyl 2-aminopentanoate
CID 61302463
hexyl 2-hydroxyhexanoate;hydrochloride
CID 174906603
diicosyl 2-icosylpropanedioate
CID 139968248
decyl 2-hexyltetradecanoate
CID 57466026
tridecyl 2-hexadecylicosanoate
CID 159510432
octadecyl 2-hydroxydocosanoate
CID 22753830

Frequently Asked Questions

What is the IUPAC name of tridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate?
The IUPAC name of tridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate (CID 134207786) is tridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate.
What is the SMILES notation for tridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate?
The canonical SMILES for tridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate is CCCCCCCCCCCCCOC(=O)C(CCC)SC(CCC)C(=O)OCCCCCCCCCCCCC.
What is the InChIKey of tridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate?
The InChIKey is ZXYJSYYYLBBNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O4S/c1-5-9-11-13-15-17-19-21-23-25-27-31-39-35(37)33(29-7-3)41-34(30-8-4)36(38)40-32-28-26-24-22-20-18-16-14-12-10-6-2/h33-34H,5-32H2,1-4H3.
What are the key properties of tridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate?
tridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate has a molecular weight of 599.02 g/mol, XLogP of 11.77, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate is sourced from PubChem (CID 134207786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).