[2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate

C89H174O6 — CID 20793352

IUPAC[2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(=O)OCC(C)(COC(=O)C(C)CCCCCCCCCCCCCCCCCCCCCCCCC)COC(=O)C(C)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C89H174O6/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-59-62-65-68-71-74-77-83(4)86(90)93-80-89(7,81-94-87(91)84(5)78-75-72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)82-95-88(92)85(6)79-76-73-70-67-64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3/h83-85H,8-82H2,1-7H3
InChIKeyRPWREUSCLVYWSU-UHFFFAOYSA-N
MW1340.36 g/mol
LogP30.68
Rot. Bonds81

About [2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate

[2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate (PubChem CID 20793352) has the molecular formula C89H174O6 and a molecular weight of 1340.36 g/mol. Its IUPAC name is [2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate.

Molecular Properties

Compound Name[2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate
PubChem CID20793352
Molecular FormulaC89H174O6
Molecular Weight1340.36 g/mol
Exact Mass1339.33
IUPAC Name[2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(=O)OCC(C)(COC(=O)C(C)CCCCCCCCCCCCCCCCCCCCCCCCC)COC(=O)C(C)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C89H174O6/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-59-62-65-68-71-74-77-83(4)86(90)93-80-89(7,81-94-87(91)84(5)78-75-72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)82-95-88(92)85(6)79-76-73-70-67-64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3/h83-85H,8-82H2,1-7H3
InChIKeyRPWREUSCLVYWSU-UHFFFAOYSA-N
XLogP30.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds81
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001340.36
LogP ≤ 530.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate with MolForge

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Related Compounds

[2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate
CID 23526468
[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate
CID 20793361
[2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate
CID 11169447
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate
CID 21019340
dodecyl 2-methyltetradecanoate
CID 88541423
hexyl 2-methyldodecanoate
CID 174392697
butyl 2-methyloctanoate
CID 54180722
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
acetic acid;ethyl 2-methyldecanoate
CID 175237590
[2-methyl-2,3-bis[[(E)-2-methyloctadec-9-enoyl]oxy]propyl] (Z)-2-methyloctadec-9-enoate
CID 11388980
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2S)-2-methylnonanoate
CID 12525304

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate?
The IUPAC name of [2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate (CID 20793352) is [2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate.
What is the SMILES notation for [2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate?
The canonical SMILES for [2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(=O)OCC(C)(COC(=O)C(C)CCCCCCCCCCCCCCCCCCCCCCCCC)COC(=O)C(C)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate?
The InChIKey is RPWREUSCLVYWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H174O6/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-59-62-65-68-71-74-77-83(4)86(90)93-80-89(7,81-94-87(91)84(5)78-75-72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)82-95-88(92)85(6)79-76-73-70-67-64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3/h83-85H,8-82H2,1-7H3.
What are the key properties of [2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate?
[2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate has a molecular weight of 1340.36 g/mol, XLogP of 30.68, 81 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate is sourced from PubChem (CID 20793352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).