tert-butyl-[(3S,4S,5E)-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane;(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;methane

C33H70O3Si2 — CID 159066370

IUPACtert-butyl-[(3S,4S,5E)-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane;(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;methane
SMILESC.C.C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC=O.C=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C
InChIInChI=1S/C16H32O2Si.C15H30OSi.2CH4/c1-9-13(2)15(14(3)11-10-12-17)18-19(7,8)16(4,5)6;1-10-12(3)14(13(4)11-2)16-17(8,9)15(5,6)7;;/h9,12,14-15H,10-11H2,1-8H3;10-12,14H,1H2,2-9H3;2*1H4/b13-9+;13-11+;;/t14-,15+;12-,14-;;/m00../s1
InChIKeyJZCGJQOXUFTHLK-XPKTYYKYSA-N
MW571.09 g/mol
LogP11.40
Rot. Bonds12

About tert-butyl-[(3S,4S,5E)-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane;(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;methane

tert-butyl-[(3S,4S,5E)-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane;(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;methane (PubChem CID 159066370) has the molecular formula C33H70O3Si2 and a molecular weight of 571.09 g/mol. Its IUPAC name is tert-butyl-[(3S,4S,5E)-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane;(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;methane.

Molecular Properties

Compound Nametert-butyl-[(3S,4S,5E)-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane;(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;methane
PubChem CID159066370
Molecular FormulaC33H70O3Si2
Molecular Weight571.09 g/mol
Exact Mass570.49
IUPAC Nametert-butyl-[(3S,4S,5E)-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane;(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;methane
SMILESC.C.C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC=O.C=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C
InChIInChI=1S/C16H32O2Si.C15H30OSi.2CH4/c1-9-13(2)15(14(3)11-10-12-17)18-19(7,8)16(4,5)6;1-10-12(3)14(13(4)11-2)16-17(8,9)15(5,6)7;;/h9,12,14-15H,10-11H2,1-8H3;10-12,14H,1H2,2-9H3;2*1H4/b13-9+;13-11+;;/t14-,15+;12-,14-;;/m00../s1
InChIKeyJZCGJQOXUFTHLK-XPKTYYKYSA-N
XLogP11.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.09
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9,11,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,12-tetramethylpentadeca-7,13-dienal
CID 134939545
(E,5R,7S,10S,11R)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10-dimethyl-13-tri(propan-2-yl)silyltridec-8-en-12-ynal
CID 138980524
2-[(1R,6S)-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enyl]-4-methylcyclohex-3-en-1-yl]acetaldehyde
CID 162397380
(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-[di(propan-2-yl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)silyl]oxy-4,6-dimethyloct-6-enal
CID 162538239
(2S,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal
CID 15678266
2-[4-[Tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]acetaldehyde
CID 85416374
(Z,5S,8R)-8-(butoxymethyl)-3-iodo-6-methyl-5-triethylsilyloxydec-6-enal
CID 89169961
(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal
CID 140765700
2-[(1S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]acetaldehyde
CID 173576499
(4S,7E,11E)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,12,16-trimethylheptadeca-7,11,15-trienal
CID 10598979
(3S,6S,7R,13S,14S,15R)-6,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,13,15,19-pentamethylicosa-1,18-dien-10-one
CID 10675392
(2S,3S,5S)-2,7-dimethyl-3,5-bis(triethylsilyloxy)oct-6-enal
CID 10916689

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,4S,5E)-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane;(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;methane?
The IUPAC name of tert-butyl-[(3S,4S,5E)-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane;(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;methane (CID 159066370) is tert-butyl-[(3S,4S,5E)-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane;(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;methane.
What is the SMILES notation for tert-butyl-[(3S,4S,5E)-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane;(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;methane?
The canonical SMILES for tert-butyl-[(3S,4S,5E)-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane;(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;methane is C.C.C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC=O.C=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C.
What is the InChIKey of tert-butyl-[(3S,4S,5E)-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane;(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;methane?
The InChIKey is JZCGJQOXUFTHLK-XPKTYYKYSA-N. The full InChI is InChI=1S/C16H32O2Si.C15H30OSi.2CH4/c1-9-13(2)15(14(3)11-10-12-17)18-19(7,8)16(4,5)6;1-10-12(3)14(13(4)11-2)16-17(8,9)15(5,6)7;;/h9,12,14-15H,10-11H2,1-8H3;10-12,14H,1H2,2-9H3;2*1H4/b13-9+;13-11+;;/t14-,15+;12-,14-;;/m00../s1.
What are the key properties of tert-butyl-[(3S,4S,5E)-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane;(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;methane?
tert-butyl-[(3S,4S,5E)-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane;(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;methane has a molecular weight of 571.09 g/mol, XLogP of 11.40, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S,4S,5E)-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane;(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;methane is sourced from PubChem (CID 159066370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).