6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl 4-(dimethylamino)butanoate

C58H97NO3Si — CID 77300442

IUPAC6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl 4-(dimethylamino)butanoate
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC(CCCCC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)CCCN(C)C
InChIInChI=1S/C58H97NO3Si/c1-8-10-12-13-14-15-16-17-18-19-20-21-23-26-29-35-43-53(61-57(60)51-42-52-59(6)7)44-36-30-27-24-22-25-28-31-37-46-54(45-34-11-9-2)62-63(58(3,4)5,55-47-38-32-39-48-55)56-49-40-33-41-50-56/h14-15,17-18,31-33,37-41,47-50,53-54H,8-13,16,19-30,34-36,42-46,51-52H2,1-7H3
InChIKeyQQVUPVIULCOVTO-UHFFFAOYSA-N
MW884.50 g/mol
LogP16.04
Rot. Bonds39

About 6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl 4-(dimethylamino)butanoate

6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl 4-(dimethylamino)butanoate (PubChem CID 77300442) has the molecular formula C58H97NO3Si and a molecular weight of 884.50 g/mol. Its IUPAC name is 6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl 4-(dimethylamino)butanoate
PubChem CID77300442
Molecular FormulaC58H97NO3Si
Molecular Weight884.50 g/mol
Exact Mass883.72
IUPAC Name6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl 4-(dimethylamino)butanoate
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC(CCCCC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)CCCN(C)C
InChIInChI=1S/C58H97NO3Si/c1-8-10-12-13-14-15-16-17-18-19-20-21-23-26-29-35-43-53(61-57(60)51-42-52-59(6)7)44-36-30-27-24-22-25-28-31-37-46-54(45-34-11-9-2)62-63(58(3,4)5,55-47-38-32-39-48-55)56-49-40-33-41-50-56/h14-15,17-18,31-33,37-41,47-50,53-54H,8-13,16,19-30,34-36,42-46,51-52H2,1-7H3
InChIKeyQQVUPVIULCOVTO-UHFFFAOYSA-N
XLogP16.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.50
LogP ≤ 516.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl 4-(dimethylamino)butanoate?
The IUPAC name of 6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl 4-(dimethylamino)butanoate (CID 77300442) is 6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl 4-(dimethylamino)butanoate.
What is the SMILES notation for 6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl 4-(dimethylamino)butanoate?
The canonical SMILES for 6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl 4-(dimethylamino)butanoate is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC(CCCCC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)CCCN(C)C.
What is the InChIKey of 6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl 4-(dimethylamino)butanoate?
The InChIKey is QQVUPVIULCOVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H97NO3Si/c1-8-10-12-13-14-15-16-17-18-19-20-21-23-26-29-35-43-53(61-57(60)51-42-52-59(6)7)44-36-30-27-24-22-25-28-31-37-46-54(45-34-11-9-2)62-63(58(3,4)5,55-47-38-32-39-48-55)56-49-40-33-41-50-56/h14-15,17-18,31-33,37-41,47-50,53-54H,8-13,16,19-30,34-36,42-46,51-52H2,1-7H3.
What are the key properties of 6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl 4-(dimethylamino)butanoate?
6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl 4-(dimethylamino)butanoate has a molecular weight of 884.50 g/mol, XLogP of 16.04, 39 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl 4-(dimethylamino)butanoate is sourced from PubChem (CID 77300442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).