2,3-di(hexadecanoyloxy)propyl hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid

C57H106O13 — CID 174658303

IUPAC2,3-di(hexadecanoyloxy)propyl hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C51H98O6.C6H8O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h48H,4-47H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKGTNMJLYNDWNBR-UHFFFAOYSA-N
MW999.46 g/mol
LogP15.18
Rot. Bonds52

About 2,3-di(hexadecanoyloxy)propyl hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid

2,3-di(hexadecanoyloxy)propyl hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 174658303) has the molecular formula C57H106O13 and a molecular weight of 999.46 g/mol. Its IUPAC name is 2,3-di(hexadecanoyloxy)propyl hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2,3-di(hexadecanoyloxy)propyl hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID174658303
Molecular FormulaC57H106O13
Molecular Weight999.46 g/mol
Exact Mass998.76
IUPAC Name2,3-di(hexadecanoyloxy)propyl hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C51H98O6.C6H8O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h48H,4-47H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKGTNMJLYNDWNBR-UHFFFAOYSA-N
XLogP15.18
TPSA211.03 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds52
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.46
LogP ≤ 515.18
H-Bond Donors ≤ 54
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

2-hydroxy-2-[2-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxy-2-oxoethyl]butanedioic acid
CID 10208799
butanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate
CID 174783024
2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid
CID 161443487
[(2S)-2-hexadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 131805893
(2-nonadecanoyloxy-3-tridecanoyloxypropyl) nonadecanoate
CID 138194473
(2-icosanoyloxy-3-pentadecanoyloxypropyl) heptacosanoate
CID 165202860
[(2R)-1-dodecanoyloxy-3-tetradecanoyloxypropan-2-yl] octadecanoate
CID 131808321
2,3-di(hexadecanoyloxy)propyl tricosanoate
CID 165193345
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521

Frequently Asked Questions

What is the IUPAC name of 2,3-di(hexadecanoyloxy)propyl hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2,3-di(hexadecanoyloxy)propyl hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 174658303) is 2,3-di(hexadecanoyloxy)propyl hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2,3-di(hexadecanoyloxy)propyl hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2,3-di(hexadecanoyloxy)propyl hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2,3-di(hexadecanoyloxy)propyl hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is KGTNMJLYNDWNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H98O6.C6H8O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h48H,4-47H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2,3-di(hexadecanoyloxy)propyl hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
2,3-di(hexadecanoyloxy)propyl hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 999.46 g/mol, XLogP of 15.18, 52 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(hexadecanoyloxy)propyl hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 174658303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).