3-(3-octadecanoyloxy-3-oxopropyl)sulfanylpropanoyl octadecanoate

C42H78O6S — CID 140968617

IUPAC3-(3-octadecanoyloxy-3-oxopropyl)sulfanylpropanoyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCSCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H78O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)47-41(45)35-37-49-38-36-42(46)48-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3
InChIKeyCIZOAMKABVZKNK-UHFFFAOYSA-N
MW711.15 g/mol
LogP13.16
Rot. Bonds38

About 3-(3-octadecanoyloxy-3-oxopropyl)sulfanylpropanoyl octadecanoate

3-(3-octadecanoyloxy-3-oxopropyl)sulfanylpropanoyl octadecanoate (PubChem CID 140968617) has the molecular formula C42H78O6S and a molecular weight of 711.15 g/mol. Its IUPAC name is 3-(3-octadecanoyloxy-3-oxopropyl)sulfanylpropanoyl octadecanoate.

Molecular Properties

Compound Name3-(3-octadecanoyloxy-3-oxopropyl)sulfanylpropanoyl octadecanoate
PubChem CID140968617
Molecular FormulaC42H78O6S
Molecular Weight711.15 g/mol
Exact Mass710.55
IUPAC Name3-(3-octadecanoyloxy-3-oxopropyl)sulfanylpropanoyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCSCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H78O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)47-41(45)35-37-49-38-36-42(46)48-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3
InChIKeyCIZOAMKABVZKNK-UHFFFAOYSA-N
XLogP13.16
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.15
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
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CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;sulfane
CID 174888621
dodecanoyl dodecanoate;ethanol
CID 157135932
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
alumane;tetradecanoyl tetradecanoate;zinc
CID 173056587
lithium;hydride;octadecanoyl octadecanoate
CID 173213572
sodium;hydride;octanoyl octadecanoate
CID 173299765

Frequently Asked Questions

What is the IUPAC name of 3-(3-octadecanoyloxy-3-oxopropyl)sulfanylpropanoyl octadecanoate?
The IUPAC name of 3-(3-octadecanoyloxy-3-oxopropyl)sulfanylpropanoyl octadecanoate (CID 140968617) is 3-(3-octadecanoyloxy-3-oxopropyl)sulfanylpropanoyl octadecanoate.
What is the SMILES notation for 3-(3-octadecanoyloxy-3-oxopropyl)sulfanylpropanoyl octadecanoate?
The canonical SMILES for 3-(3-octadecanoyloxy-3-oxopropyl)sulfanylpropanoyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCSCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-(3-octadecanoyloxy-3-oxopropyl)sulfanylpropanoyl octadecanoate?
The InChIKey is CIZOAMKABVZKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)47-41(45)35-37-49-38-36-42(46)48-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3.
What are the key properties of 3-(3-octadecanoyloxy-3-oxopropyl)sulfanylpropanoyl octadecanoate?
3-(3-octadecanoyloxy-3-oxopropyl)sulfanylpropanoyl octadecanoate has a molecular weight of 711.15 g/mol, XLogP of 13.16, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-octadecanoyloxy-3-oxopropyl)sulfanylpropanoyl octadecanoate is sourced from PubChem (CID 140968617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).