bis[6-(2-hexyldecanoyloxy)hexyl] 2-[bis(3-methylperoxy-3-oxopropyl)amino]pentanedioate

C57H105NO14 — CID 176739734

IUPACbis[6-(2-hexyldecanoyloxy)hexyl] 2-[bis(3-methylperoxy-3-oxopropyl)amino]pentanedioate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCOC(=O)CCC(C(=O)OCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)N(CCC(=O)OOC)CCC(=O)OOC
InChIInChI=1S/C57H105NO14/c1-7-11-15-19-21-29-37-49(35-27-17-13-9-3)55(62)68-46-32-24-23-31-45-67-52(59)40-39-51(58(43-41-53(60)71-65-5)44-42-54(61)72-66-6)57(64)70-48-34-26-25-33-47-69-56(63)50(36-28-18-14-10-4)38-30-22-20-16-12-8-2/h49-51H,7-48H2,1-6H3
InChIKeyJTZYVYTZVRUQHU-UHFFFAOYSA-N
MW1028.46 g/mol
LogP13.39
Rot. Bonds53

About bis[6-(2-hexyldecanoyloxy)hexyl] 2-[bis(3-methylperoxy-3-oxopropyl)amino]pentanedioate

bis[6-(2-hexyldecanoyloxy)hexyl] 2-[bis(3-methylperoxy-3-oxopropyl)amino]pentanedioate (PubChem CID 176739734) has the molecular formula C57H105NO14 and a molecular weight of 1028.46 g/mol. Its IUPAC name is bis[6-(2-hexyldecanoyloxy)hexyl] 2-[bis(3-methylperoxy-3-oxopropyl)amino]pentanedioate.

Molecular Properties

Compound Namebis[6-(2-hexyldecanoyloxy)hexyl] 2-[bis(3-methylperoxy-3-oxopropyl)amino]pentanedioate
PubChem CID176739734
Molecular FormulaC57H105NO14
Molecular Weight1028.46 g/mol
Exact Mass1027.75
IUPAC Namebis[6-(2-hexyldecanoyloxy)hexyl] 2-[bis(3-methylperoxy-3-oxopropyl)amino]pentanedioate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCOC(=O)CCC(C(=O)OCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)N(CCC(=O)OOC)CCC(=O)OOC
InChIInChI=1S/C57H105NO14/c1-7-11-15-19-21-29-37-49(35-27-17-13-9-3)55(62)68-46-32-24-23-31-45-67-52(59)40-39-51(58(43-41-53(60)71-65-5)44-42-54(61)72-66-6)57(64)70-48-34-26-25-33-47-69-56(63)50(36-28-18-14-10-4)38-30-22-20-16-12-8-2/h49-51H,7-48H2,1-6H3
InChIKeyJTZYVYTZVRUQHU-UHFFFAOYSA-N
XLogP13.39
TPSA179.50 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds53
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.46
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

diheptyl 2-nonylhexanedioate
CID 175119846
diheptyl 2-octylhexanedioate
CID 138677081
dioctyl 2-ethylpentadecanedioate
CID 87116486
dibutyl 2-octyldecanedioate
CID 126512555
dodecyl 2-(didodecylamino)dodecanoate
CID 171780417
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026

Frequently Asked Questions

What is the IUPAC name of bis[6-(2-hexyldecanoyloxy)hexyl] 2-[bis(3-methylperoxy-3-oxopropyl)amino]pentanedioate?
The IUPAC name of bis[6-(2-hexyldecanoyloxy)hexyl] 2-[bis(3-methylperoxy-3-oxopropyl)amino]pentanedioate (CID 176739734) is bis[6-(2-hexyldecanoyloxy)hexyl] 2-[bis(3-methylperoxy-3-oxopropyl)amino]pentanedioate.
What is the SMILES notation for bis[6-(2-hexyldecanoyloxy)hexyl] 2-[bis(3-methylperoxy-3-oxopropyl)amino]pentanedioate?
The canonical SMILES for bis[6-(2-hexyldecanoyloxy)hexyl] 2-[bis(3-methylperoxy-3-oxopropyl)amino]pentanedioate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCOC(=O)CCC(C(=O)OCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)N(CCC(=O)OOC)CCC(=O)OOC.
What is the InChIKey of bis[6-(2-hexyldecanoyloxy)hexyl] 2-[bis(3-methylperoxy-3-oxopropyl)amino]pentanedioate?
The InChIKey is JTZYVYTZVRUQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H105NO14/c1-7-11-15-19-21-29-37-49(35-27-17-13-9-3)55(62)68-46-32-24-23-31-45-67-52(59)40-39-51(58(43-41-53(60)71-65-5)44-42-54(61)72-66-6)57(64)70-48-34-26-25-33-47-69-56(63)50(36-28-18-14-10-4)38-30-22-20-16-12-8-2/h49-51H,7-48H2,1-6H3.
What are the key properties of bis[6-(2-hexyldecanoyloxy)hexyl] 2-[bis(3-methylperoxy-3-oxopropyl)amino]pentanedioate?
bis[6-(2-hexyldecanoyloxy)hexyl] 2-[bis(3-methylperoxy-3-oxopropyl)amino]pentanedioate has a molecular weight of 1028.46 g/mol, XLogP of 13.39, 53 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-(2-hexyldecanoyloxy)hexyl] 2-[bis(3-methylperoxy-3-oxopropyl)amino]pentanedioate is sourced from PubChem (CID 176739734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).