2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate

C75H146O6 — CID 23526471

IUPAC2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(C)C(=O)OCC(COC(=O)C(C)CCCCCCCCCCCCCCCCCCCCC)OC(=O)C(C)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C75H146O6/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-69(4)73(76)79-67-72(81-75(78)71(6)66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)68-80-74(77)70(5)65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2/h69-72H,7-68H2,1-6H3
InChIKeyKNOUHGXWQSISMV-UHFFFAOYSA-N
MW1143.99 g/mol
LogP25.36
Rot. Bonds68

About 2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate

2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate (PubChem CID 23526471) has the molecular formula C75H146O6 and a molecular weight of 1143.99 g/mol. Its IUPAC name is 2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate.

Molecular Properties

Compound Name2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate
PubChem CID23526471
Molecular FormulaC75H146O6
Molecular Weight1143.99 g/mol
Exact Mass1143.11
IUPAC Name2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(C)C(=O)OCC(COC(=O)C(C)CCCCCCCCCCCCCCCCCCCCC)OC(=O)C(C)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C75H146O6/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-69(4)73(76)79-67-72(81-75(78)71(6)66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)68-80-74(77)70(5)65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2/h69-72H,7-68H2,1-6H3
InChIKeyKNOUHGXWQSISMV-UHFFFAOYSA-N
XLogP25.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds68
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.99
LogP ≤ 525.36
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'}

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Related Compounds

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CID 71388381
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CID 155653098
[3-(2-amino-4,4-dimethyl-3-oxopentyl)sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate
CID 160578646
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
2,3-dihydroxypropyl 2-methyltetradecanoate
CID 71388379
[3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate
CID 23526474
2-[4-(dimethylamino)-2-methylbutanoyl]oxydodecyl 2-heptylundecanoate
CID 169320481
2-[4-(dimethylamino)-2-methylbutanoyl]oxyundecyl 2-heptylundecanoate
CID 169320459
acetic acid;ethyl 2-methyldecanoate
CID 175237590
1-phenylethyl 2-methyloctanoate
CID 121241177
2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate
CID 169320573

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate?
The IUPAC name of 2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate (CID 23526471) is 2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate.
What is the SMILES notation for 2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate?
The canonical SMILES for 2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate is CCCCCCCCCCCCCCCCCCCCCC(C)C(=O)OCC(COC(=O)C(C)CCCCCCCCCCCCCCCCCCCCC)OC(=O)C(C)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate?
The InChIKey is KNOUHGXWQSISMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H146O6/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-69(4)73(76)79-67-72(81-75(78)71(6)66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)68-80-74(77)70(5)65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2/h69-72H,7-68H2,1-6H3.
What are the key properties of 2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate?
2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate has a molecular weight of 1143.99 g/mol, XLogP of 25.36, 68 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate is sourced from PubChem (CID 23526471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).