1-[3,5-bis[1-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]decyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]decyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

C75H117N3O12 — CID 139646380

IUPAC1-[3,5-bis[1-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]decyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]decyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
SMILESCCCCCCCCCC(OC(=O)C(C)c1cc(C)c(O)c(C(C)(C)C)c1)n1c(=O)n(C(CCCCCCCCC)OC(=O)C(C)c2cc(C)c(O)c(C(C)(C)C)c2)c(=O)n(C(CCCCCCCCC)OC(=O)C(C)c2cc(C)c(O)c(C(C)(C)C)c2)c1=O
InChIInChI=1S/C75H117N3O12/c1-19-22-25-28-31-34-37-40-61(88-67(82)52(7)55-43-49(4)64(79)58(46-55)73(10,11)12)76-70(85)77(62(41-38-35-32-29-26-23-20-2)89-68(83)53(8)56-44-50(5)65(80)59(47-56)74(13,14)15)72(87)78(71(76)86)63(42-39-36-33-30-27-24-21-3)90-69(84)54(9)57-45-51(6)66(81)60(48-57)75(16,17)18/h43-48,52-54,61-63,79-81H,19-42H2,1-18H3
InChIKeyPMAJZHZIBWUWEW-UHFFFAOYSA-N
MW1252.77 g/mol
LogP18.06
Rot. Bonds36

About 1-[3,5-bis[1-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]decyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]decyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

1-[3,5-bis[1-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]decyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]decyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (PubChem CID 139646380) has the molecular formula C75H117N3O12 and a molecular weight of 1252.77 g/mol. Its IUPAC name is 1-[3,5-bis[1-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]decyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]decyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate.

Molecular Properties

Compound Name1-[3,5-bis[1-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]decyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]decyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
PubChem CID139646380
Molecular FormulaC75H117N3O12
Molecular Weight1252.77 g/mol
Exact Mass1251.86
IUPAC Name1-[3,5-bis[1-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]decyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]decyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
SMILESCCCCCCCCCC(OC(=O)C(C)c1cc(C)c(O)c(C(C)(C)C)c1)n1c(=O)n(C(CCCCCCCCC)OC(=O)C(C)c2cc(C)c(O)c(C(C)(C)C)c2)c(=O)n(C(CCCCCCCCC)OC(=O)C(C)c2cc(C)c(O)c(C(C)(C)C)c2)c1=O
InChIInChI=1S/C75H117N3O12/c1-19-22-25-28-31-34-37-40-61(88-67(82)52(7)55-43-49(4)64(79)58(46-55)73(10,11)12)76-70(85)77(62(41-38-35-32-29-26-23-20-2)89-68(83)53(8)56-44-50(5)65(80)59(47-56)74(13,14)15)72(87)78(71(76)86)63(42-39-36-33-30-27-24-21-3)90-69(84)54(9)57-45-51(6)66(81)60(48-57)75(16,17)18/h43-48,52-54,61-63,79-81H,19-42H2,1-18H3
InChIKeyPMAJZHZIBWUWEW-UHFFFAOYSA-N
XLogP18.06
TPSA205.59 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001252.77
LogP ≤ 518.06
H-Bond Donors ≤ 53
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'}

Analyze 1-[3,5-bis[1-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]decyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]decyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate with MolForge

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Related Compounds

heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
2-(3-tert-butyl-4-hydroxy-5-methylphenyl)octadecyl propanoate
CID 175577353
ethyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117420045
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440
pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 141414093
2,6-ditert-butyl-4-dodecan-2-ylphenol
CID 88842140
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)butyl]-6-methylphenol
CID 22019961
2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892
octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
CID 88663662
(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 88541512

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[1-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]decyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]decyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The IUPAC name of 1-[3,5-bis[1-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]decyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]decyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (CID 139646380) is 1-[3,5-bis[1-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]decyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]decyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate.
What is the SMILES notation for 1-[3,5-bis[1-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]decyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]decyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The canonical SMILES for 1-[3,5-bis[1-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]decyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]decyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate is CCCCCCCCCC(OC(=O)C(C)c1cc(C)c(O)c(C(C)(C)C)c1)n1c(=O)n(C(CCCCCCCCC)OC(=O)C(C)c2cc(C)c(O)c(C(C)(C)C)c2)c(=O)n(C(CCCCCCCCC)OC(=O)C(C)c2cc(C)c(O)c(C(C)(C)C)c2)c1=O.
What is the InChIKey of 1-[3,5-bis[1-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]decyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]decyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The InChIKey is PMAJZHZIBWUWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H117N3O12/c1-19-22-25-28-31-34-37-40-61(88-67(82)52(7)55-43-49(4)64(79)58(46-55)73(10,11)12)76-70(85)77(62(41-38-35-32-29-26-23-20-2)89-68(83)53(8)56-44-50(5)65(80)59(47-56)74(13,14)15)72(87)78(71(76)86)63(42-39-36-33-30-27-24-21-3)90-69(84)54(9)57-45-51(6)66(81)60(48-57)75(16,17)18/h43-48,52-54,61-63,79-81H,19-42H2,1-18H3.
What are the key properties of 1-[3,5-bis[1-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]decyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]decyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
1-[3,5-bis[1-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]decyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]decyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate has a molecular weight of 1252.77 g/mol, XLogP of 18.06, 36 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[1-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]decyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]decyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate is sourced from PubChem (CID 139646380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).