1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate

C44H86O4S2 — CID 173281371

IUPAC1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCCCSCCC(=O)OC(C)OC(=O)CCSCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86O4S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-49-40-36-43(45)47-42(3)48-44(46)37-41-50-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h42H,4-41H2,1-3H3
InChIKeyHIGXMXUOHTVYHI-UHFFFAOYSA-N
MW743.30 g/mol
LogP15.19
Rot. Bonds42

About 1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate

1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate (PubChem CID 173281371) has the molecular formula C44H86O4S2 and a molecular weight of 743.30 g/mol. Its IUPAC name is 1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate.

Molecular Properties

Compound Name1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate
PubChem CID173281371
Molecular FormulaC44H86O4S2
Molecular Weight743.30 g/mol
Exact Mass742.60
IUPAC Name1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCCCSCCC(=O)OC(C)OC(=O)CCSCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86O4S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-49-40-36-43(45)47-42(3)48-44(46)37-41-50-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h42H,4-41H2,1-3H3
InChIKeyHIGXMXUOHTVYHI-UHFFFAOYSA-N
XLogP15.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.30
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-octadecylsulfanylpropanoate
CID 13036424
butyl 3-decylsulfanylpropanoate
CID 170856947
1-acetyloxyethyl hexadecanoate
CID 165389523
2,3-dihydroxypropyl 3-hexylsulfanylpropanoate
CID 5362571
2,3-dihydroxypropyl 3-hexadecylsulfanylpropanoate
CID 88782967
3-(3-octadecanoyloxy-3-oxopropyl)sulfanylpropanoyl octadecanoate
CID 140968617
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
1-methoxyethyl hexadecanoate
CID 20514386
4-dodecylsulfanyl-3-methylbutan-2-one
CID 20576075
2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate
CID 58939640
3-octadecylsulfanylpropanamide
CID 21260142
CID 131881076
CID 131881076

Frequently Asked Questions

What is the IUPAC name of 1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate?
The IUPAC name of 1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate (CID 173281371) is 1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate.
What is the SMILES notation for 1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate?
The canonical SMILES for 1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate is CCCCCCCCCCCCCCCCCCSCCC(=O)OC(C)OC(=O)CCSCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate?
The InChIKey is HIGXMXUOHTVYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O4S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-49-40-36-43(45)47-42(3)48-44(46)37-41-50-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h42H,4-41H2,1-3H3.
What are the key properties of 1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate?
1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate has a molecular weight of 743.30 g/mol, XLogP of 15.19, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate is sourced from PubChem (CID 173281371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).