[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate

C66H128O12 — CID 72547310

IUPAC[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COCC(COCC(O)COCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C66H128O12/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-64(70)76-59-63(78-66(72)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)58-75-57-62(56-74-55-61(69)54-73-53-60(68)52-67)77-65(71)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h60-63,67-69H,4-59H2,1-3H3
InChIKeyHTSKJKFNWXHRJC-UHFFFAOYSA-N
MW1113.74 g/mol
LogP16.90
Rot. Bonds65

About [3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate

[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 72547310) has the molecular formula C66H128O12 and a molecular weight of 1113.74 g/mol. Its IUPAC name is [3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate
PubChem CID72547310
Molecular FormulaC66H128O12
Molecular Weight1113.74 g/mol
Exact Mass1112.94
IUPAC Name[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COCC(COCC(O)COCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C66H128O12/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-64(70)76-59-63(78-66(72)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)58-75-57-62(56-74-55-61(69)54-73-53-60(68)52-67)77-65(71)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h60-63,67-69H,4-59H2,1-3H3
InChIKeyHTSKJKFNWXHRJC-UHFFFAOYSA-N
XLogP16.90
TPSA167.28 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds65
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.74
LogP ≤ 516.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

bis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate
CID 174957733
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate
CID 169079692
(3-decanoyloxy-2-octadecanoyloxypropyl) octadecanoate
CID 156589044
[(2S)-2-heptadecanoyloxy-3-octadecanoyloxypropyl] icosanoate
CID 131816855
[(2S)-2-dodecanoyloxy-3-octanoyloxypropyl] pentadecanoate
CID 131778992
[(2R)-1-heptadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate
CID 131815608
2,3-di(pentadecanoyloxy)propyl dotriacontanoate
CID 165181556
(3-hexadecanoyloxy-2-pentacosanoyloxypropyl) tritriacontanoate
CID 165223513
(3-dodecanoyloxy-2-tetradecanoyloxypropyl) docosanoate
CID 138217258
(2-heptadecanoyloxy-3-tridecanoyloxypropyl) henicosanoate
CID 138270899
(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate?
The IUPAC name of [3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate (CID 72547310) is [3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COCC(COCC(O)COCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate?
The InChIKey is HTSKJKFNWXHRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H128O12/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-64(70)76-59-63(78-66(72)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)58-75-57-62(56-74-55-61(69)54-73-53-60(68)52-67)77-65(71)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h60-63,67-69H,4-59H2,1-3H3.
What are the key properties of [3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate?
[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 1113.74 g/mol, XLogP of 16.90, 65 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 72547310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).