[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate

C53H100O8 — CID 20793361

IUPAC[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate
SMILESCCCCCCCCCC(C)C(=O)OCC(COC(=O)C(C)CCCCCCCCC)(COC(=O)C(C)CCCCCCCCC)COC(=O)C(C)CCCCCCCCC
InChIInChI=1S/C53H100O8/c1-9-13-17-21-25-29-33-37-45(5)49(54)58-41-53(42-59-50(55)46(6)38-34-30-26-22-18-14-10-2,43-60-51(56)47(7)39-35-31-27-23-19-15-11-3)44-61-52(57)48(8)40-36-32-28-24-20-16-12-4/h45-48H,9-44H2,1-8H3
InChIKeyUCPRHHQUAJSRSP-UHFFFAOYSA-N
MW865.37 g/mol
LogP15.25
Rot. Bonds44

About [3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate

[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate (PubChem CID 20793361) has the molecular formula C53H100O8 and a molecular weight of 865.37 g/mol. Its IUPAC name is [3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate.

Molecular Properties

Compound Name[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate
PubChem CID20793361
Molecular FormulaC53H100O8
Molecular Weight865.37 g/mol
Exact Mass864.74
IUPAC Name[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate
SMILESCCCCCCCCCC(C)C(=O)OCC(COC(=O)C(C)CCCCCCCCC)(COC(=O)C(C)CCCCCCCCC)COC(=O)C(C)CCCCCCCCC
InChIInChI=1S/C53H100O8/c1-9-13-17-21-25-29-33-37-45(5)49(54)58-41-53(42-59-50(55)46(6)38-34-30-26-22-18-14-10-2,43-60-51(56)47(7)39-35-31-27-23-19-15-11-3)44-61-52(57)48(8)40-36-32-28-24-20-16-12-4/h45-48H,9-44H2,1-8H3
InChIKeyUCPRHHQUAJSRSP-UHFFFAOYSA-N
XLogP15.25
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.37
LogP ≤ 515.25
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-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate
CID 21019340
[2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate
CID 23526468
[2-methyl-3-(2-methylheptacosanoyloxy)-2-(2-methylheptacosanoyloxymethyl)propyl] 2-methylheptacosanoate
CID 20793352
[2-methyl-2,3-bis(2-methyldecanoyloxy)propyl] 2-methyldecanoate
CID 11169447
dodecyl 2-methyltetradecanoate
CID 88541423
butyl 2-methyloctanoate
CID 54180722
hexyl 2-methyldodecanoate
CID 174392697
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
[3-[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxy-2,2-bis[[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxymethyl]propyl] 3-(2-butyloctylsulfanyl)-2-methylpropanoate
CID 22908306
acetic acid;ethyl 2-methyldecanoate
CID 175237590
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate?
The IUPAC name of [3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate (CID 20793361) is [3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate.
What is the SMILES notation for [3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate?
The canonical SMILES for [3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate is CCCCCCCCCC(C)C(=O)OCC(COC(=O)C(C)CCCCCCCCC)(COC(=O)C(C)CCCCCCCCC)COC(=O)C(C)CCCCCCCCC.
What is the InChIKey of [3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate?
The InChIKey is UCPRHHQUAJSRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H100O8/c1-9-13-17-21-25-29-33-37-45(5)49(54)58-41-53(42-59-50(55)46(6)38-34-30-26-22-18-14-10-2,43-60-51(56)47(7)39-35-31-27-23-19-15-11-3)44-61-52(57)48(8)40-36-32-28-24-20-16-12-4/h45-48H,9-44H2,1-8H3.
What are the key properties of [3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate?
[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate has a molecular weight of 865.37 g/mol, XLogP of 15.25, 44 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate is sourced from PubChem (CID 20793361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).