2,3-dihydroxypropyl octadecanoate;5-hydroxyoctacosyl 2-hydroxyoctadecanoate

C67H134O8 — CID 160811797

IUPAC2,3-dihydroxypropyl octadecanoate;5-hydroxyoctacosyl 2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCCCCCCCC(O)CCCCOC(=O)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C46H92O4.C21H42O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-40-44(47)41-38-39-43-50-46(49)45(48)42-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h44-45,47-48H,3-43H2,1-2H3;20,22-23H,2-19H2,1H3
InChIKeySEJUKDTWBIFJRQ-UHFFFAOYSA-N
MW1067.80 g/mol
LogP20.04
Rot. Bonds62

About 2,3-dihydroxypropyl octadecanoate;5-hydroxyoctacosyl 2-hydroxyoctadecanoate

2,3-dihydroxypropyl octadecanoate;5-hydroxyoctacosyl 2-hydroxyoctadecanoate (PubChem CID 160811797) has the molecular formula C67H134O8 and a molecular weight of 1067.80 g/mol. Its IUPAC name is 2,3-dihydroxypropyl octadecanoate;5-hydroxyoctacosyl 2-hydroxyoctadecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl octadecanoate;5-hydroxyoctacosyl 2-hydroxyoctadecanoate
PubChem CID160811797
Molecular FormulaC67H134O8
Molecular Weight1067.80 g/mol
Exact Mass1067.01
IUPAC Name2,3-dihydroxypropyl octadecanoate;5-hydroxyoctacosyl 2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCCCCCCCC(O)CCCCOC(=O)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C46H92O4.C21H42O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-40-44(47)41-38-39-43-50-46(49)45(48)42-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h44-45,47-48H,3-43H2,1-2H3;20,22-23H,2-19H2,1H3
InChIKeySEJUKDTWBIFJRQ-UHFFFAOYSA-N
XLogP20.04
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds62
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.80
LogP ≤ 520.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
2,3-dihydroxypropyl 16-octadecyltetratriacontanoate
CID 122583425
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate
CID 99712599
6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
CID 87579324
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(12R)-12-hydroxyoctadecyl] docosanoate
CID 98048529
dotriacontyl 12-hydroxyoctadecanoate
CID 139650763
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl octadecanoate;5-hydroxyoctacosyl 2-hydroxyoctadecanoate?
The IUPAC name of 2,3-dihydroxypropyl octadecanoate;5-hydroxyoctacosyl 2-hydroxyoctadecanoate (CID 160811797) is 2,3-dihydroxypropyl octadecanoate;5-hydroxyoctacosyl 2-hydroxyoctadecanoate.
What is the SMILES notation for 2,3-dihydroxypropyl octadecanoate;5-hydroxyoctacosyl 2-hydroxyoctadecanoate?
The canonical SMILES for 2,3-dihydroxypropyl octadecanoate;5-hydroxyoctacosyl 2-hydroxyoctadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCCCCCCCC(O)CCCCOC(=O)C(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-dihydroxypropyl octadecanoate;5-hydroxyoctacosyl 2-hydroxyoctadecanoate?
The InChIKey is SEJUKDTWBIFJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92O4.C21H42O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-40-44(47)41-38-39-43-50-46(49)45(48)42-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h44-45,47-48H,3-43H2,1-2H3;20,22-23H,2-19H2,1H3.
What are the key properties of 2,3-dihydroxypropyl octadecanoate;5-hydroxyoctacosyl 2-hydroxyoctadecanoate?
2,3-dihydroxypropyl octadecanoate;5-hydroxyoctacosyl 2-hydroxyoctadecanoate has a molecular weight of 1067.80 g/mol, XLogP of 20.04, 62 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl octadecanoate;5-hydroxyoctacosyl 2-hydroxyoctadecanoate is sourced from PubChem (CID 160811797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).