tert-butyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate

C85H128O7 — CID 71514174

IUPACtert-butyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate
SMILESCC(C)CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC(C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)C2
InChIInChI=1S/C85H128O7/c1-55(2)31-27-35-87-75-59-39-60-45-70(81(12,13)14)47-62(76(60)88-36-28-32-56(3)4)41-64-49-72(83(18,19)20)51-66(78(64)90-38-30-34-58(7)8)43-68-53-73(84(21,22)23)52-67(79(68)91-54-74(86)92-85(24,25)26)42-65-50-71(82(15,16)17)48-63(77(65)89-37-29-33-57(5)6)40-61(75)46-69(44-59)80(9,10)11/h44-53,55-58H,27-43,54H2,1-26H3
InChIKeyYIAUDVSAULTFEJ-UHFFFAOYSA-N
MW1261.95 g/mol
LogP22.42
Rot. Bonds23

About tert-butyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate

tert-butyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate (PubChem CID 71514174) has the molecular formula C85H128O7 and a molecular weight of 1261.95 g/mol. Its IUPAC name is tert-butyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate
PubChem CID71514174
Molecular FormulaC85H128O7
Molecular Weight1261.95 g/mol
Exact Mass1260.97
IUPAC Nametert-butyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate
SMILESCC(C)CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC(C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)C2
InChIInChI=1S/C85H128O7/c1-55(2)31-27-35-87-75-59-39-60-45-70(81(12,13)14)47-62(76(60)88-36-28-32-56(3)4)41-64-49-72(83(18,19)20)51-66(78(64)90-38-30-34-58(7)8)43-68-53-73(84(21,22)23)52-67(79(68)91-54-74(86)92-85(24,25)26)42-65-50-71(82(15,16)17)48-63(77(65)89-37-29-33-57(5)6)40-61(75)46-69(44-59)80(9,10)11/h44-53,55-58H,27-43,54H2,1-26H3
InChIKeyYIAUDVSAULTFEJ-UHFFFAOYSA-N
XLogP22.42
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001261.95
LogP ≤ 522.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate?
The IUPAC name of tert-butyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate (CID 71514174) is tert-butyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate.
What is the SMILES notation for tert-butyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate is CC(C)CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC(C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)Cc1cc(C(C)(C)C)cc(c1OCCCC(C)C)C2.
What is the InChIKey of tert-butyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate?
The InChIKey is YIAUDVSAULTFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H128O7/c1-55(2)31-27-35-87-75-59-39-60-45-70(81(12,13)14)47-62(76(60)88-36-28-32-56(3)4)41-64-49-72(83(18,19)20)51-66(78(64)90-38-30-34-58(7)8)43-68-53-73(84(21,22)23)52-67(79(68)91-54-74(86)92-85(24,25)26)42-65-50-71(82(15,16)17)48-63(77(65)89-37-29-33-57(5)6)40-61(75)46-69(44-59)80(9,10)11/h44-53,55-58H,27-43,54H2,1-26H3.
What are the key properties of tert-butyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate?
tert-butyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate has a molecular weight of 1261.95 g/mol, XLogP of 22.42, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(4-methylpentoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate is sourced from PubChem (CID 71514174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).