2,3-dihydroxypropyl 9,10,11-tri(octanoyloxy)undecanoate

C38H70O10 — CID 90723912

IUPAC2,3-dihydroxypropyl 9,10,11-tri(octanoyloxy)undecanoate
SMILESCCCCCCCC(=O)OCC(OC(=O)CCCCCCC)C(CCCCCCCC(=O)OCC(O)CO)OC(=O)CCCCCCC
InChIInChI=1S/C38H70O10/c1-4-7-10-14-20-26-36(42)46-31-34(48-38(44)28-23-16-12-9-6-3)33(47-37(43)27-22-15-11-8-5-2)24-19-17-13-18-21-25-35(41)45-30-32(40)29-39/h32-34,39-40H,4-31H2,1-3H3
InChIKeyNHUXRSMOEORTLM-UHFFFAOYSA-N
MW686.97 g/mol
LogP8.06
Rot. Bonds34

About 2,3-dihydroxypropyl 9,10,11-tri(octanoyloxy)undecanoate

2,3-dihydroxypropyl 9,10,11-tri(octanoyloxy)undecanoate (PubChem CID 90723912) has the molecular formula C38H70O10 and a molecular weight of 686.97 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 9,10,11-tri(octanoyloxy)undecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 9,10,11-tri(octanoyloxy)undecanoate
PubChem CID90723912
Molecular FormulaC38H70O10
Molecular Weight686.97 g/mol
Exact Mass686.50
IUPAC Name2,3-dihydroxypropyl 9,10,11-tri(octanoyloxy)undecanoate
SMILESCCCCCCCC(=O)OCC(OC(=O)CCCCCCC)C(CCCCCCCC(=O)OCC(O)CO)OC(=O)CCCCCCC
InChIInChI=1S/C38H70O10/c1-4-7-10-14-20-26-36(42)46-31-34(48-38(44)28-23-16-12-9-6-3)33(47-37(43)27-22-15-11-8-5-2)24-19-17-13-18-21-25-35(41)45-30-32(40)29-39/h32-34,39-40H,4-31H2,1-3H3
InChIKeyNHUXRSMOEORTLM-UHFFFAOYSA-N
XLogP8.06
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.97
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[5,6-dihydroxy-2,3-di(octanoyloxy)hexyl] octanoate
CID 54500503
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
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
bis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate
CID 174957733
2,3-dihydroxypropyl octanoate;ethane-1,2-diol
CID 175177364

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 9,10,11-tri(octanoyloxy)undecanoate?
The IUPAC name of 2,3-dihydroxypropyl 9,10,11-tri(octanoyloxy)undecanoate (CID 90723912) is 2,3-dihydroxypropyl 9,10,11-tri(octanoyloxy)undecanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 9,10,11-tri(octanoyloxy)undecanoate?
The canonical SMILES for 2,3-dihydroxypropyl 9,10,11-tri(octanoyloxy)undecanoate is CCCCCCCC(=O)OCC(OC(=O)CCCCCCC)C(CCCCCCCC(=O)OCC(O)CO)OC(=O)CCCCCCC.
What is the InChIKey of 2,3-dihydroxypropyl 9,10,11-tri(octanoyloxy)undecanoate?
The InChIKey is NHUXRSMOEORTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70O10/c1-4-7-10-14-20-26-36(42)46-31-34(48-38(44)28-23-16-12-9-6-3)33(47-37(43)27-22-15-11-8-5-2)24-19-17-13-18-21-25-35(41)45-30-32(40)29-39/h32-34,39-40H,4-31H2,1-3H3.
What are the key properties of 2,3-dihydroxypropyl 9,10,11-tri(octanoyloxy)undecanoate?
2,3-dihydroxypropyl 9,10,11-tri(octanoyloxy)undecanoate has a molecular weight of 686.97 g/mol, XLogP of 8.06, 34 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 9,10,11-tri(octanoyloxy)undecanoate is sourced from PubChem (CID 90723912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).