bis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate

C83H154O22 — CID 174957733

IUPACbis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate
SMILESCCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC.CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC.CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC.CCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C27H50O6.2C21H38O6.C14H28O4/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2;2*1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2;1-2-3-4-5-6-7-8-9-10-14(17)18-12-13(16)11-15/h24H,4-23H2,1-3H3;2*18H,4-17H2,1-3H3;13,15-16H,2-12H2,1H3
InChIKeyVOAFBLMBHBSCBU-UHFFFAOYSA-N
MW1504.12 g/mol
LogP18.93
Rot. Bonds69

About bis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate

bis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate (PubChem CID 174957733) has the molecular formula C83H154O22 and a molecular weight of 1504.12 g/mol. Its IUPAC name is bis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate.

Molecular Properties

Compound Namebis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate
PubChem CID174957733
Molecular FormulaC83H154O22
Molecular Weight1504.12 g/mol
Exact Mass1503.09
IUPAC Namebis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate
SMILESCCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC.CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC.CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC.CCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C27H50O6.2C21H38O6.C14H28O4/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2;2*1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2;1-2-3-4-5-6-7-8-9-10-14(17)18-12-13(16)11-15/h24H,4-23H2,1-3H3;2*18H,4-17H2,1-3H3;13,15-16H,2-12H2,1H3
InChIKeyVOAFBLMBHBSCBU-UHFFFAOYSA-N
XLogP18.93
TPSA303.46 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds69
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001504.12
LogP ≤ 518.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze bis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate with MolForge

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Related Compounds

[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate
CID 72547310
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 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
[(2S)-2-hexadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 131805893
(2-nonadecanoyloxy-3-tridecanoyloxypropyl) nonadecanoate
CID 138194473
(2-icosanoyloxy-3-pentadecanoyloxypropyl) heptacosanoate
CID 165202860

Frequently Asked Questions

What is the IUPAC name of bis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate?
The IUPAC name of bis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate (CID 174957733) is bis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate.
What is the SMILES notation for bis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate?
The canonical SMILES for bis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate is CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC.CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC.CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC.CCCCCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of bis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate?
The InChIKey is VOAFBLMBHBSCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O6.2C21H38O6.C14H28O4/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2;2*1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2;1-2-3-4-5-6-7-8-9-10-14(17)18-12-13(16)11-15/h24H,4-23H2,1-3H3;2*18H,4-17H2,1-3H3;13,15-16H,2-12H2,1H3.
What are the key properties of bis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate?
bis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate has a molecular weight of 1504.12 g/mol, XLogP of 18.93, 69 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate is sourced from PubChem (CID 174957733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).