(E,5S,6S)-4,6-dimethyl-5-tri(propan-2-yl)silyloxyoct-3-en-7-ynal

C19H34O2Si — CID 44521363

IUPAC(E,5S,6S)-4,6-dimethyl-5-tri(propan-2-yl)silyloxyoct-3-en-7-ynal
SMILESC#C[C@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/CC=O
InChIInChI=1S/C19H34O2Si/c1-10-17(8)19(18(9)12-11-13-20)21-22(14(2)3,15(4)5)16(6)7/h1,12-17,19H,11H2,2-9H3/b18-12+/t17-,19-/m0/s1
InChIKeyJCNSJYDCHSSARE-GDEFMPCUSA-N
MW322.56 g/mol
LogP5.35
Rot. Bonds9

About (E,5S,6S)-4,6-dimethyl-5-tri(propan-2-yl)silyloxyoct-3-en-7-ynal

(E,5S,6S)-4,6-dimethyl-5-tri(propan-2-yl)silyloxyoct-3-en-7-ynal (PubChem CID 44521363) has the molecular formula C19H34O2Si and a molecular weight of 322.56 g/mol. Its IUPAC name is (E,5S,6S)-4,6-dimethyl-5-tri(propan-2-yl)silyloxyoct-3-en-7-ynal.

Molecular Properties

Compound Name(E,5S,6S)-4,6-dimethyl-5-tri(propan-2-yl)silyloxyoct-3-en-7-ynal
PubChem CID44521363
Molecular FormulaC19H34O2Si
Molecular Weight322.56 g/mol
Exact Mass322.23
IUPAC Name(E,5S,6S)-4,6-dimethyl-5-tri(propan-2-yl)silyloxyoct-3-en-7-ynal
SMILESC#C[C@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/CC=O
InChIInChI=1S/C19H34O2Si/c1-10-17(8)19(18(9)12-11-13-20)21-22(14(2)3,15(4)5)16(6)7/h1,12-17,19H,11H2,2-9H3/b18-12+/t17-,19-/m0/s1
InChIKeyJCNSJYDCHSSARE-GDEFMPCUSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.56
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

(2E,4R,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylocta-2,6-dienal
CID 11572961
tert-butyl-[(E,4R,5R)-3,5-dimethyloct-2-en-6-yn-4-yl]oxy-dimethylsilane
CID 16125838
(6E,10E)-7,11,15-trimethyl-5-tri(propan-2-yl)silyloxyhexadeca-6,10,14-trien-2-ynal
CID 101649917
(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-5-en-7-ynal
CID 58139600
(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-5-en-7-ynal
CID 123917245
(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyldec-4-enal
CID 10519222
(2E,4R,5R,6E,8S)-2,4,6,8-tetramethyl-5-tri(propan-2-yl)silyloxydeca-2,6-dienal
CID 10595971
tri(propan-2-yl)-[(3E,5R,6R,7E,9S)-3,5,7,9-tetramethylundeca-3,7-dien-1-yn-6-yl]oxysilane
CID 10619575
(E,2S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-4-methylidenenon-5-enal
CID 10757365
(E,2S,3R,6S)-2,4,6-trimethyl-3-tri(propan-2-yl)silyloxyoct-4-enal
CID 10831058
(E,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-triethylsilyloxyhept-3-enal
CID 11069715
(2E,6Z)-8-[tert-butyl(dimethyl)silyl]oxy-4,4,7-trimethylundeca-2,6-dien-10-ynal
CID 11088951

Frequently Asked Questions

What is the IUPAC name of (E,5S,6S)-4,6-dimethyl-5-tri(propan-2-yl)silyloxyoct-3-en-7-ynal?
The IUPAC name of (E,5S,6S)-4,6-dimethyl-5-tri(propan-2-yl)silyloxyoct-3-en-7-ynal (CID 44521363) is (E,5S,6S)-4,6-dimethyl-5-tri(propan-2-yl)silyloxyoct-3-en-7-ynal.
What is the SMILES notation for (E,5S,6S)-4,6-dimethyl-5-tri(propan-2-yl)silyloxyoct-3-en-7-ynal?
The canonical SMILES for (E,5S,6S)-4,6-dimethyl-5-tri(propan-2-yl)silyloxyoct-3-en-7-ynal is C#C[C@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/CC=O.
What is the InChIKey of (E,5S,6S)-4,6-dimethyl-5-tri(propan-2-yl)silyloxyoct-3-en-7-ynal?
The InChIKey is JCNSJYDCHSSARE-GDEFMPCUSA-N. The full InChI is InChI=1S/C19H34O2Si/c1-10-17(8)19(18(9)12-11-13-20)21-22(14(2)3,15(4)5)16(6)7/h1,12-17,19H,11H2,2-9H3/b18-12+/t17-,19-/m0/s1.
What are the key properties of (E,5S,6S)-4,6-dimethyl-5-tri(propan-2-yl)silyloxyoct-3-en-7-ynal?
(E,5S,6S)-4,6-dimethyl-5-tri(propan-2-yl)silyloxyoct-3-en-7-ynal has a molecular weight of 322.56 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S,6S)-4,6-dimethyl-5-tri(propan-2-yl)silyloxyoct-3-en-7-ynal is sourced from PubChem (CID 44521363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).