12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid

C37H70O5Si3 — CID 72973282

IUPAC12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid
SMILESCC(=CC=CC(C)=CC(O[Si](C)(C)C(C)(C)C)C(CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(C)C=CC(=O)O
InChIInChI=1S/C37H70O5Si3/c1-28(25-30(3)23-24-34(38)39)21-20-22-29(2)26-32(41-44(16,17)36(8,9)10)33(42-45(18,19)37(11,12)13)27-31(4)40-43(14,15)35(5,6)7/h20-26,31-33H,27H2,1-19H3,(H,38,39)
InChIKeyJFKMSSIZHVBTTO-UHFFFAOYSA-N
MW679.22 g/mol
LogP11.60
Rot. Bonds15

About 12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid

12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid (PubChem CID 72973282) has the molecular formula C37H70O5Si3 and a molecular weight of 679.22 g/mol. Its IUPAC name is 12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid.

Molecular Properties

Compound Name12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid
PubChem CID72973282
Molecular FormulaC37H70O5Si3
Molecular Weight679.22 g/mol
Exact Mass678.45
IUPAC Name12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid
SMILESCC(=CC=CC(C)=CC(O[Si](C)(C)C(C)(C)C)C(CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(C)C=CC(=O)O
InChIInChI=1S/C37H70O5Si3/c1-28(25-30(3)23-24-34(38)39)21-20-22-29(2)26-32(41-44(16,17)36(8,9)10)33(42-45(18,19)37(11,12)13)27-31(4)40-43(14,15)35(5,6)7/h20-26,31-33H,27H2,1-19H3,(H,38,39)
InChIKeyJFKMSSIZHVBTTO-UHFFFAOYSA-N
XLogP11.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.22
LogP ≤ 511.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1S,2E,4E)-1-[(1S,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-3-methyl-5-tributylstannylpenta-2,4-dienoxy]-tert-butyl-dimethylsilane
CID 131741561
[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate
CID 66575424
(5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoic acid
CID 71354514
(E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoic acid
CID 11149233
(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(methoxymethoxy)hexanal
CID 11611502
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanal
CID 102285060
methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate
CID 11069627
acetic acid;6-[tert-butyl(dimethyl)silyl]oxyheptan-1-ol
CID 71401033
tert-butyl-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienoxy]-dimethylsilane
CID 90919260
3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoic acid
CID 54362744
tert-butyl-[(2E,4R,5R,6E,8E)-5,7-dimethyldeca-2,6,8-trien-4-yl]oxy-dimethylsilane
CID 10266482
[(2R,3S)-3-[(E,4R,5R,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethyloct-2-enyl]-3-methyloxiran-2-yl]methanol
CID 53329191

Frequently Asked Questions

What is the IUPAC name of 12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid?
The IUPAC name of 12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid (CID 72973282) is 12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid.
What is the SMILES notation for 12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid?
The canonical SMILES for 12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid is CC(=CC=CC(C)=CC(O[Si](C)(C)C(C)(C)C)C(CC(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C(C)C=CC(=O)O.
What is the InChIKey of 12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid?
The InChIKey is JFKMSSIZHVBTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70O5Si3/c1-28(25-30(3)23-24-34(38)39)21-20-22-29(2)26-32(41-44(16,17)36(8,9)10)33(42-45(18,19)37(11,12)13)27-31(4)40-43(14,15)35(5,6)7/h20-26,31-33H,27H2,1-19H3,(H,38,39).
What are the key properties of 12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid?
12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid has a molecular weight of 679.22 g/mol, XLogP of 11.60, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid is sourced from PubChem (CID 72973282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).