[2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate

C61H120O4 — CID 23526468

IUPAC[2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(=O)OCC(C)(C)COC(=O)C(C)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H120O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-57(3)59(62)64-55-61(5,6)56-65-60(63)58(4)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h57-58H,7-56H2,1-6H3
InChIKeyHBSNRSFTPOSVIU-UHFFFAOYSA-N
MW917.63 g/mol
LogP21.14
Rot. Bonds54

About [2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate

[2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate (PubChem CID 23526468) has the molecular formula C61H120O4 and a molecular weight of 917.63 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate
PubChem CID23526468
Molecular FormulaC61H120O4
Molecular Weight917.63 g/mol
Exact Mass916.92
IUPAC Name[2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(=O)OCC(C)(C)COC(=O)C(C)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H120O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-57(3)59(62)64-55-61(5,6)56-65-60(63)58(4)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h57-58H,7-56H2,1-6H3
InChIKeyHBSNRSFTPOSVIU-UHFFFAOYSA-N
XLogP21.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds54
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.63
LogP ≤ 521.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate
CID 20793361
[2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate
CID 20793352
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate
CID 21019340
[2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate
CID 11169447
[2,2-dimethyl-3-(2-propylheptanoyloxy)propyl] 2-propylheptanoate
CID 140885315
dodecyl 2-methyltetradecanoate
CID 88541423
hexyl 2-methyldodecanoate
CID 174392697
butyl 2-methyloctanoate
CID 54180722
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
[3-(10-hydroxyoctadecanoyloxy)-2,2-dimethylpropyl] 10-hydroxyoctadecanoate
CID 169276866
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

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate?
The IUPAC name of [2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate (CID 23526468) is [2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate.
What is the SMILES notation for [2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate?
The canonical SMILES for [2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(=O)OCC(C)(C)COC(=O)C(C)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate?
The InChIKey is HBSNRSFTPOSVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H120O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-57(3)59(62)64-55-61(5,6)56-65-60(63)58(4)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h57-58H,7-56H2,1-6H3.
What are the key properties of [2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate?
[2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate has a molecular weight of 917.63 g/mol, XLogP of 21.14, 54 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate is sourced from PubChem (CID 23526468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).