[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate

C93H180O8 — CID 91099925

IUPAC[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C93H180O8/c1-85(2)73-65-57-49-41-33-25-17-9-13-21-29-37-45-53-61-69-77-89(94)98-81-93(82-99-90(95)78-70-62-54-46-38-30-22-14-10-18-26-34-42-50-58-66-74-86(3)4,83-100-91(96)79-71-63-55-47-39-31-23-15-11-19-27-35-43-51-59-67-75-87(5)6)84-101-92(97)80-72-64-56-48-40-32-24-16-12-20-28-36-44-52-60-68-76-88(7)8/h85-88H,9-84H2,1-8H3
InChIKeyZRGASXZDCLNBDJ-UHFFFAOYSA-N
MW1426.45 g/mol
LogP30.86
Rot. Bonds84

About [3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate

[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate (PubChem CID 91099925) has the molecular formula C93H180O8 and a molecular weight of 1426.45 g/mol. Its IUPAC name is [3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate.

Molecular Properties

Compound Name[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
PubChem CID91099925
Molecular FormulaC93H180O8
Molecular Weight1426.45 g/mol
Exact Mass1425.37
IUPAC Name[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C93H180O8/c1-85(2)73-65-57-49-41-33-25-17-9-13-21-29-37-45-53-61-69-77-89(94)98-81-93(82-99-90(95)78-70-62-54-46-38-30-22-14-10-18-26-34-42-50-58-66-74-86(3)4,83-100-91(96)79-71-63-55-47-39-31-23-15-11-19-27-35-43-51-59-67-75-87(5)6)84-101-92(97)80-72-64-56-48-40-32-24-16-12-20-28-36-44-52-60-68-76-88(7)8/h85-88H,9-84H2,1-8H3
InChIKeyZRGASXZDCLNBDJ-UHFFFAOYSA-N
XLogP30.86
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds84
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001426.45
LogP ≤ 530.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate
CID 122221266
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate
CID 87644917
[2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
CID 11643239
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
CID 22628743
2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate
CID 87353288
[2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate
CID 22609176
[2,2-bis(hydroxymethyl)-3-[2-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)-2-(16-methylheptadecanoyloxymethyl)propoxy]propyl] 16-methylheptadecanoate
CID 141230892
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
14-methylpentadecyl 9-methyldecanoate
CID 139914480
10-methylundecyl 9-methyldecanoate
CID 139914472
ethyl 17-methyloctadecanoate
CID 122524767

Frequently Asked Questions

What is the IUPAC name of [3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate?
The IUPAC name of [3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate (CID 91099925) is [3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate.
What is the SMILES notation for [3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate?
The canonical SMILES for [3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate is CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate?
The InChIKey is ZRGASXZDCLNBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H180O8/c1-85(2)73-65-57-49-41-33-25-17-9-13-21-29-37-45-53-61-69-77-89(94)98-81-93(82-99-90(95)78-70-62-54-46-38-30-22-14-10-18-26-34-42-50-58-66-74-86(3)4,83-100-91(96)79-71-63-55-47-39-31-23-15-11-19-27-35-43-51-59-67-75-87(5)6)84-101-92(97)80-72-64-56-48-40-32-24-16-12-20-28-36-44-52-60-68-76-88(7)8/h85-88H,9-84H2,1-8H3.
What are the key properties of [3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate?
[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate has a molecular weight of 1426.45 g/mol, XLogP of 30.86, 84 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate is sourced from PubChem (CID 91099925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).