14-[tert-butyl(dimethyl)silyl]oxy-2,4,4,15,15,17-hexamethyloctadeca-1,17-dien-6,12-diyn-5-one

C30H50O2Si — CID 10972745

IUPAC14-[tert-butyl(dimethyl)silyl]oxy-2,4,4,15,15,17-hexamethyloctadeca-1,17-dien-6,12-diyn-5-one
SMILESC=C(C)CC(C)(C)C(=O)C#CCCCCC#CC(O[Si](C)(C)C(C)(C)C)C(C)(C)CC(=C)C
InChIInChI=1S/C30H50O2Si/c1-24(2)22-29(8,9)26(31)20-18-16-14-15-17-19-21-27(30(10,11)23-25(3)4)32-33(12,13)28(5,6)7/h27H,1,3,14-17,22-23H2,2,4-13H3
InChIKeyYOSYURFIULHHIF-UHFFFAOYSA-N
MW470.81 g/mol
LogP8.50
Rot. Bonds11

About 14-[tert-butyl(dimethyl)silyl]oxy-2,4,4,15,15,17-hexamethyloctadeca-1,17-dien-6,12-diyn-5-one

14-[tert-butyl(dimethyl)silyl]oxy-2,4,4,15,15,17-hexamethyloctadeca-1,17-dien-6,12-diyn-5-one (PubChem CID 10972745) has the molecular formula C30H50O2Si and a molecular weight of 470.81 g/mol. Its IUPAC name is 14-[tert-butyl(dimethyl)silyl]oxy-2,4,4,15,15,17-hexamethyloctadeca-1,17-dien-6,12-diyn-5-one.

Molecular Properties

Compound Name14-[tert-butyl(dimethyl)silyl]oxy-2,4,4,15,15,17-hexamethyloctadeca-1,17-dien-6,12-diyn-5-one
PubChem CID10972745
Molecular FormulaC30H50O2Si
Molecular Weight470.81 g/mol
Exact Mass470.36
IUPAC Name14-[tert-butyl(dimethyl)silyl]oxy-2,4,4,15,15,17-hexamethyloctadeca-1,17-dien-6,12-diyn-5-one
SMILESC=C(C)CC(C)(C)C(=O)C#CCCCCC#CC(O[Si](C)(C)C(C)(C)C)C(C)(C)CC(=C)C
InChIInChI=1S/C30H50O2Si/c1-24(2)22-29(8,9)26(31)20-18-16-14-15-17-19-21-27(30(10,11)23-25(3)4)32-33(12,13)28(5,6)7/h27H,1,3,14-17,22-23H2,2,4-13H3
InChIKeyYOSYURFIULHHIF-UHFFFAOYSA-N
XLogP8.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.81
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-[Tert-butyl(dimethyl)silyl]oxy-2,8,8-trimethylundec-10-en-4-yn-3-one
CID 11131517
Tert-butyl-dimethyl-(2,4,4-trimethyltridec-1-en-6,12-diyn-5-yloxy)silane
CID 102600478

Frequently Asked Questions

What is the IUPAC name of 14-[tert-butyl(dimethyl)silyl]oxy-2,4,4,15,15,17-hexamethyloctadeca-1,17-dien-6,12-diyn-5-one?
The IUPAC name of 14-[tert-butyl(dimethyl)silyl]oxy-2,4,4,15,15,17-hexamethyloctadeca-1,17-dien-6,12-diyn-5-one (CID 10972745) is 14-[tert-butyl(dimethyl)silyl]oxy-2,4,4,15,15,17-hexamethyloctadeca-1,17-dien-6,12-diyn-5-one.
What is the SMILES notation for 14-[tert-butyl(dimethyl)silyl]oxy-2,4,4,15,15,17-hexamethyloctadeca-1,17-dien-6,12-diyn-5-one?
The canonical SMILES for 14-[tert-butyl(dimethyl)silyl]oxy-2,4,4,15,15,17-hexamethyloctadeca-1,17-dien-6,12-diyn-5-one is C=C(C)CC(C)(C)C(=O)C#CCCCCC#CC(O[Si](C)(C)C(C)(C)C)C(C)(C)CC(=C)C.
What is the InChIKey of 14-[tert-butyl(dimethyl)silyl]oxy-2,4,4,15,15,17-hexamethyloctadeca-1,17-dien-6,12-diyn-5-one?
The InChIKey is YOSYURFIULHHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O2Si/c1-24(2)22-29(8,9)26(31)20-18-16-14-15-17-19-21-27(30(10,11)23-25(3)4)32-33(12,13)28(5,6)7/h27H,1,3,14-17,22-23H2,2,4-13H3.
What are the key properties of 14-[tert-butyl(dimethyl)silyl]oxy-2,4,4,15,15,17-hexamethyloctadeca-1,17-dien-6,12-diyn-5-one?
14-[tert-butyl(dimethyl)silyl]oxy-2,4,4,15,15,17-hexamethyloctadeca-1,17-dien-6,12-diyn-5-one has a molecular weight of 470.81 g/mol, XLogP of 8.50, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[tert-butyl(dimethyl)silyl]oxy-2,4,4,15,15,17-hexamethyloctadeca-1,17-dien-6,12-diyn-5-one is sourced from PubChem (CID 10972745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).