(12E,16E)-9-[tert-butyl(dimethyl)silyl]oxy-12,16-dimethyl-18-(oxan-2-yloxy)octadeca-12,16-dien-7-yn-6-one

C31H54O4Si — CID 15726393

IUPAC(12E,16E)-9-[tert-butyl(dimethyl)silyl]oxy-12,16-dimethyl-18-(oxan-2-yloxy)octadeca-12,16-dien-7-yn-6-one
SMILESCCCCCC(=O)C#CC(CC/C(C)=C/CC/C(C)=C/COC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H54O4Si/c1-9-10-11-17-28(32)20-22-29(35-36(7,8)31(4,5)6)21-19-26(2)15-14-16-27(3)23-25-34-30-18-12-13-24-33-30/h15,23,29-30H,9-14,16-19,21,24-25H2,1-8H3/b26-15+,27-23+
InChIKeyAAHVONZJZBPRGB-VJFFFQIWSA-N
MW518.86 g/mol
LogP8.53
Rot. Bonds15

About (12E,16E)-9-[tert-butyl(dimethyl)silyl]oxy-12,16-dimethyl-18-(oxan-2-yloxy)octadeca-12,16-dien-7-yn-6-one

(12E,16E)-9-[tert-butyl(dimethyl)silyl]oxy-12,16-dimethyl-18-(oxan-2-yloxy)octadeca-12,16-dien-7-yn-6-one (PubChem CID 15726393) has the molecular formula C31H54O4Si and a molecular weight of 518.86 g/mol. Its IUPAC name is (12E,16E)-9-[tert-butyl(dimethyl)silyl]oxy-12,16-dimethyl-18-(oxan-2-yloxy)octadeca-12,16-dien-7-yn-6-one.

Molecular Properties

Compound Name(12E,16E)-9-[tert-butyl(dimethyl)silyl]oxy-12,16-dimethyl-18-(oxan-2-yloxy)octadeca-12,16-dien-7-yn-6-one
PubChem CID15726393
Molecular FormulaC31H54O4Si
Molecular Weight518.86 g/mol
Exact Mass518.38
IUPAC Name(12E,16E)-9-[tert-butyl(dimethyl)silyl]oxy-12,16-dimethyl-18-(oxan-2-yloxy)octadeca-12,16-dien-7-yn-6-one
SMILESCCCCCC(=O)C#CC(CC/C(C)=C/CC/C(C)=C/COC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H54O4Si/c1-9-10-11-17-28(32)20-22-29(35-36(7,8)31(4,5)6)21-19-26(2)15-14-16-27(3)23-25-34-30-18-12-13-24-33-30/h15,23,29-30H,9-14,16-19,21,24-25H2,1-8H3/b26-15+,27-23+
InChIKeyAAHVONZJZBPRGB-VJFFFQIWSA-N
XLogP8.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.86
LogP ≤ 58.53
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'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl-[(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane
CID 15726381
tert-butyl-[(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-yl]oxy-dimethylsilane
CID 15726383
(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one
CID 11792617
ethyl 7-[(3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate
CID 70435737
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one
CID 91018166
(6E,10E,12S,13R)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one
CID 10007147
4-[(2R,4S,5E)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-methoxyoxan-4-yl]butan-2-one
CID 10688693
ethyl (7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate
CID 15726385
(2E,6E,21Z)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(oxan-2-yloxy)triaconta-2,6,21-trien-11-yn-13-one
CID 15726395
[(Z,3R)-7-methyl-8-(oxan-2-yloxy)-1-trimethylsilyloct-6-en-1-yn-3-yl] acetate
CID 101440387
[(Z,3S)-7-methyl-8-(oxan-2-yloxy)-1-trimethylsilyloct-6-en-1-yn-3-yl] acetate
CID 101440388
(6E,10E,12S,13S)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-12,15-bis(methoxymethoxy)-6,10-dimethylpentadeca-6,10-dien-2-one
CID 135678176

Frequently Asked Questions

What is the IUPAC name of (12E,16E)-9-[tert-butyl(dimethyl)silyl]oxy-12,16-dimethyl-18-(oxan-2-yloxy)octadeca-12,16-dien-7-yn-6-one?
The IUPAC name of (12E,16E)-9-[tert-butyl(dimethyl)silyl]oxy-12,16-dimethyl-18-(oxan-2-yloxy)octadeca-12,16-dien-7-yn-6-one (CID 15726393) is (12E,16E)-9-[tert-butyl(dimethyl)silyl]oxy-12,16-dimethyl-18-(oxan-2-yloxy)octadeca-12,16-dien-7-yn-6-one.
What is the SMILES notation for (12E,16E)-9-[tert-butyl(dimethyl)silyl]oxy-12,16-dimethyl-18-(oxan-2-yloxy)octadeca-12,16-dien-7-yn-6-one?
The canonical SMILES for (12E,16E)-9-[tert-butyl(dimethyl)silyl]oxy-12,16-dimethyl-18-(oxan-2-yloxy)octadeca-12,16-dien-7-yn-6-one is CCCCCC(=O)C#CC(CC/C(C)=C/CC/C(C)=C/COC1CCCCO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (12E,16E)-9-[tert-butyl(dimethyl)silyl]oxy-12,16-dimethyl-18-(oxan-2-yloxy)octadeca-12,16-dien-7-yn-6-one?
The InChIKey is AAHVONZJZBPRGB-VJFFFQIWSA-N. The full InChI is InChI=1S/C31H54O4Si/c1-9-10-11-17-28(32)20-22-29(35-36(7,8)31(4,5)6)21-19-26(2)15-14-16-27(3)23-25-34-30-18-12-13-24-33-30/h15,23,29-30H,9-14,16-19,21,24-25H2,1-8H3/b26-15+,27-23+.
What are the key properties of (12E,16E)-9-[tert-butyl(dimethyl)silyl]oxy-12,16-dimethyl-18-(oxan-2-yloxy)octadeca-12,16-dien-7-yn-6-one?
(12E,16E)-9-[tert-butyl(dimethyl)silyl]oxy-12,16-dimethyl-18-(oxan-2-yloxy)octadeca-12,16-dien-7-yn-6-one has a molecular weight of 518.86 g/mol, XLogP of 8.53, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12E,16E)-9-[tert-butyl(dimethyl)silyl]oxy-12,16-dimethyl-18-(oxan-2-yloxy)octadeca-12,16-dien-7-yn-6-one is sourced from PubChem (CID 15726393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).