2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate

C72H86O12 — CID 58785846

IUPAC2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(OC(=O)c2ccc(C(C)(C)C)cc2)C(OC(=O)c2ccc(C(C)(C)C)cc2)C(OC(=O)c2ccc(C(C)(C)C)cc2)C(COC(=O)c2ccc(C(C)(C)C)cc2)OC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C72H86O12/c1-67(2,3)51-31-19-45(20-32-51)61(73)79-43-57(81-63(75)47-23-35-53(36-24-47)69(7,8)9)59(83-65(77)49-27-39-55(40-28-49)71(13,14)15)60(84-66(78)50-29-41-56(42-30-50)72(16,17)18)58(82-64(76)48-25-37-54(38-26-48)70(10,11)12)44-80-62(74)46-21-33-52(34-22-46)68(4,5)6/h19-42,57-60H,43-44H2,1-18H3
InChIKeyVBEHICFVBWFQIE-UHFFFAOYSA-N
MW1143.47 g/mol
LogP15.39
Rot. Bonds17

About 2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate

2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate (PubChem CID 58785846) has the molecular formula C72H86O12 and a molecular weight of 1143.47 g/mol. Its IUPAC name is 2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate
PubChem CID58785846
Molecular FormulaC72H86O12
Molecular Weight1143.47 g/mol
Exact Mass1142.61
IUPAC Name2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(OC(=O)c2ccc(C(C)(C)C)cc2)C(OC(=O)c2ccc(C(C)(C)C)cc2)C(OC(=O)c2ccc(C(C)(C)C)cc2)C(COC(=O)c2ccc(C(C)(C)C)cc2)OC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C72H86O12/c1-67(2,3)51-31-19-45(20-32-51)61(73)79-43-57(81-63(75)47-23-35-53(36-24-47)69(7,8)9)59(83-65(77)49-27-39-55(40-28-49)71(13,14)15)60(84-66(78)50-29-41-56(42-30-50)72(16,17)18)58(82-64(76)48-25-37-54(38-26-48)70(10,11)12)44-80-62(74)46-21-33-52(34-22-46)68(4,5)6/h19-42,57-60H,43-44H2,1-18H3
InChIKeyVBEHICFVBWFQIE-UHFFFAOYSA-N
XLogP15.39
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.47
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate
CID 21302043
2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate
CID 156726688
[(2R,3R,4R,5R)-2,3,4,5,6-pentakis[(3,4-dimethoxybenzoyl)oxy]hexyl] 3,4-dimethoxybenzoate
CID 57145427
1-methoxypropan-2-yl 4-tert-butylbenzoate
CID 90150933
[4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate
CID 121293702
[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate
CID 101473280
(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate
CID 122466220
[(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate
CID 10417492
4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate
CID 121293559
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
[(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate
CID 90294860
[(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-[2-(2-chloropropan-2-yl)-5,5-dimethyl-1,2,4-triazol-2-ium-3-yl]pentyl] benzoate
CID 100996807

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate?
The IUPAC name of 2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate (CID 58785846) is 2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate.
What is the SMILES notation for 2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate?
The canonical SMILES for 2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCC(OC(=O)c2ccc(C(C)(C)C)cc2)C(OC(=O)c2ccc(C(C)(C)C)cc2)C(OC(=O)c2ccc(C(C)(C)C)cc2)C(COC(=O)c2ccc(C(C)(C)C)cc2)OC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate?
The InChIKey is VBEHICFVBWFQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H86O12/c1-67(2,3)51-31-19-45(20-32-51)61(73)79-43-57(81-63(75)47-23-35-53(36-24-47)69(7,8)9)59(83-65(77)49-27-39-55(40-28-49)71(13,14)15)60(84-66(78)50-29-41-56(42-30-50)72(16,17)18)58(82-64(76)48-25-37-54(38-26-48)70(10,11)12)44-80-62(74)46-21-33-52(34-22-46)68(4,5)6/h19-42,57-60H,43-44H2,1-18H3.
What are the key properties of 2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate?
2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate has a molecular weight of 1143.47 g/mol, XLogP of 15.39, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate is sourced from PubChem (CID 58785846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).