nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate

C26H50O4S — CID 155386624

IUPACnonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate
SMILESCCCCCCCCCOC(=O)C(CC)SC(CC)C(=O)OCCCCCCCCC
InChIInChI=1S/C26H50O4S/c1-5-9-11-13-15-17-19-21-29-25(27)23(7-3)31-24(8-4)26(28)30-22-20-18-16-14-12-10-6-2/h23-24H,5-22H2,1-4H3
InChIKeyLPJHOWUBPYTYNL-UHFFFAOYSA-N
MW458.75 g/mol
LogP7.86
Rot. Bonds22

About nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate

nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate (PubChem CID 155386624) has the molecular formula C26H50O4S and a molecular weight of 458.75 g/mol. Its IUPAC name is nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Namenonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate
PubChem CID155386624
Molecular FormulaC26H50O4S
Molecular Weight458.75 g/mol
Exact Mass458.34
IUPAC Namenonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate
SMILESCCCCCCCCCOC(=O)C(CC)SC(CC)C(=O)OCCCCCCCCC
InChIInChI=1S/C26H50O4S/c1-5-9-11-13-15-17-19-21-29-25(27)23(7-3)31-24(8-4)26(28)30-22-20-18-16-14-12-10-6-2/h23-24H,5-22H2,1-4H3
InChIKeyLPJHOWUBPYTYNL-UHFFFAOYSA-N
XLogP7.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.75
LogP ≤ 57.86
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

heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate
CID 155386637
tridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate
CID 134207786
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
nonadecyl 2-ethylbutanoate
CID 91709791
icosyl 2-ethylbutanoate
CID 91709792
undecyl 2,2-dibromoacetate
CID 71430039
octyl 2,2-dibromoacetate
CID 13035529
dodecyl (2R)-2-aminopropanoate;hydrochloride
CID 156902416
decyl 2-aminobutanoate
CID 5124907
sodium;dodecyl 2-(1-dodecoxy-1-oxopropan-2-yl)sulfanylpropanoate;hydride
CID 173301943

Frequently Asked Questions

What is the IUPAC name of nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate?
The IUPAC name of nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate (CID 155386624) is nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate.
What is the SMILES notation for nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate?
The canonical SMILES for nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate is CCCCCCCCCOC(=O)C(CC)SC(CC)C(=O)OCCCCCCCCC.
What is the InChIKey of nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate?
The InChIKey is LPJHOWUBPYTYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4S/c1-5-9-11-13-15-17-19-21-29-25(27)23(7-3)31-24(8-4)26(28)30-22-20-18-16-14-12-10-6-2/h23-24H,5-22H2,1-4H3.
What are the key properties of nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate?
nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate has a molecular weight of 458.75 g/mol, XLogP of 7.86, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate is sourced from PubChem (CID 155386624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).