O-(2,3-dihydroxypropyl) 3-oxo-2-tetradecanoyl-2-tetradecylhexadecanethioate

C47H90O5S — CID 87967535

IUPACO-(2,3-dihydroxypropyl) 3-oxo-2-tetradecanoyl-2-tetradecylhexadecanethioate
SMILESCCCCCCCCCCCCCCC(C(=O)CCCCCCCCCCCCC)(C(=O)CCCCCCCCCCCCC)C(=S)OCC(O)CO
InChIInChI=1S/C47H90O5S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-47(46(53)52-42-43(49)41-48,44(50)38-35-32-29-26-23-20-17-14-11-8-5-2)45(51)39-36-33-30-27-24-21-18-15-12-9-6-3/h43,48-49H,4-42H2,1-3H3
InChIKeyACNCOCVDVDIQJW-UHFFFAOYSA-N
MW767.30 g/mol
LogP14.30
Rot. Bonds43

About O-(2,3-dihydroxypropyl) 3-oxo-2-tetradecanoyl-2-tetradecylhexadecanethioate

O-(2,3-dihydroxypropyl) 3-oxo-2-tetradecanoyl-2-tetradecylhexadecanethioate (PubChem CID 87967535) has the molecular formula C47H90O5S and a molecular weight of 767.30 g/mol. Its IUPAC name is O-(2,3-dihydroxypropyl) 3-oxo-2-tetradecanoyl-2-tetradecylhexadecanethioate.

Molecular Properties

Compound NameO-(2,3-dihydroxypropyl) 3-oxo-2-tetradecanoyl-2-tetradecylhexadecanethioate
PubChem CID87967535
Molecular FormulaC47H90O5S
Molecular Weight767.30 g/mol
Exact Mass766.65
IUPAC NameO-(2,3-dihydroxypropyl) 3-oxo-2-tetradecanoyl-2-tetradecylhexadecanethioate
SMILESCCCCCCCCCCCCCCC(C(=O)CCCCCCCCCCCCC)(C(=O)CCCCCCCCCCCCC)C(=S)OCC(O)CO
InChIInChI=1S/C47H90O5S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-47(46(53)52-42-43(49)41-48,44(50)38-35-32-29-26-23-20-17-14-11-8-5-2)45(51)39-36-33-30-27-24-21-18-15-12-9-6-3/h43,48-49H,4-42H2,1-3H3
InChIKeyACNCOCVDVDIQJW-UHFFFAOYSA-N
XLogP14.30
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.30
LogP ≤ 514.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

O-(2,3-dihydroxypropyl) 2,2-di(hexadecanoyl)tetracosanethioate
CID 87967448
2,3-dihydroxypropyl 2-hexadeca-7,10-dienyl-2-octadec-9-enoyl-3-oxoicos-11-enoate
CID 91284581
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
11-octanoyl-11-tridecyltricosane-10,12-dione
CID 141100179
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl octanoate;ethane-1,2-diol
CID 175177364

Frequently Asked Questions

What is the IUPAC name of O-(2,3-dihydroxypropyl) 3-oxo-2-tetradecanoyl-2-tetradecylhexadecanethioate?
The IUPAC name of O-(2,3-dihydroxypropyl) 3-oxo-2-tetradecanoyl-2-tetradecylhexadecanethioate (CID 87967535) is O-(2,3-dihydroxypropyl) 3-oxo-2-tetradecanoyl-2-tetradecylhexadecanethioate.
What is the SMILES notation for O-(2,3-dihydroxypropyl) 3-oxo-2-tetradecanoyl-2-tetradecylhexadecanethioate?
The canonical SMILES for O-(2,3-dihydroxypropyl) 3-oxo-2-tetradecanoyl-2-tetradecylhexadecanethioate is CCCCCCCCCCCCCCC(C(=O)CCCCCCCCCCCCC)(C(=O)CCCCCCCCCCCCC)C(=S)OCC(O)CO.
What is the InChIKey of O-(2,3-dihydroxypropyl) 3-oxo-2-tetradecanoyl-2-tetradecylhexadecanethioate?
The InChIKey is ACNCOCVDVDIQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H90O5S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-47(46(53)52-42-43(49)41-48,44(50)38-35-32-29-26-23-20-17-14-11-8-5-2)45(51)39-36-33-30-27-24-21-18-15-12-9-6-3/h43,48-49H,4-42H2,1-3H3.
What are the key properties of O-(2,3-dihydroxypropyl) 3-oxo-2-tetradecanoyl-2-tetradecylhexadecanethioate?
O-(2,3-dihydroxypropyl) 3-oxo-2-tetradecanoyl-2-tetradecylhexadecanethioate has a molecular weight of 767.30 g/mol, XLogP of 14.30, 43 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,3-dihydroxypropyl) 3-oxo-2-tetradecanoyl-2-tetradecylhexadecanethioate is sourced from PubChem (CID 87967535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).