(2E,4S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylundeca-2,8,10-trienal

C19H34O2Si — CID 134949903

IUPAC(2E,4S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylundeca-2,8,10-trienal
SMILESC=C/C=C(\C)[C@@H](CC[C@H](C)/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O2Si/c1-9-11-17(3)18(14-13-16(2)12-10-15-20)21-22(7,8)19(4,5)6/h9-12,15-16,18H,1,13-14H2,2-8H3/b12-10+,17-11+/t16-,18-/m1/s1
InChIKeyCUBAEAFKBNFANG-SQRKCPAWSA-N
MW322.56 g/mol
LogP5.68
Rot. Bonds9

About (2E,4S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylundeca-2,8,10-trienal

(2E,4S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylundeca-2,8,10-trienal (PubChem CID 134949903) has the molecular formula C19H34O2Si and a molecular weight of 322.56 g/mol. Its IUPAC name is (2E,4S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylundeca-2,8,10-trienal.

Molecular Properties

Compound Name(2E,4S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylundeca-2,8,10-trienal
PubChem CID134949903
Molecular FormulaC19H34O2Si
Molecular Weight322.56 g/mol
Exact Mass322.23
IUPAC Name(2E,4S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylundeca-2,8,10-trienal
SMILESC=C/C=C(\C)[C@@H](CC[C@H](C)/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O2Si/c1-9-11-17(3)18(14-13-16(2)12-10-15-20)21-22(7,8)19(4,5)6/h9-12,15-16,18H,1,13-14H2,2-8H3/b12-10+,17-11+/t16-,18-/m1/s1
InChIKeyCUBAEAFKBNFANG-SQRKCPAWSA-N
XLogP5.68
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 ≤ 55.68
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylundeca-2,4,6-trienal
CID 11370282
(2E,4E,9R)-9-[tert-butyl(dimethyl)silyl]oxydeca-2,4-dienal
CID 11732584
(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienal
CID 24886641
(2E,4R,5S,6S,8E)-2,4,6,8-tetramethyl-5-triethylsilyloxyundeca-2,8,10-trienal
CID 135015019
(2E,4S,5S,7E,10E)-4,8,10-trimethyl-5-trimethylsilyloxytrideca-2,7,10,12-tetraenal
CID 139255884
(2E,4R,5R,6E,8E)-3,4,8-trimethyl-5-triethylsilyloxyundeca-2,6,8-trienal
CID 166445404
(2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal
CID 11810208
(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxycyclohept-2-en-1-ylidene]propanal
CID 102574602
(2E,6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienal
CID 21242341
(2Z,4E)-5-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal
CID 21769772
11-[Tert-butyl(dimethyl)silyl]oxy-6,10-dimethylundeca-3,5-dien-2-one
CID 53846803
10-[Tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienal
CID 57088060

Frequently Asked Questions

What is the IUPAC name of (2E,4S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylundeca-2,8,10-trienal?
The IUPAC name of (2E,4S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylundeca-2,8,10-trienal (CID 134949903) is (2E,4S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylundeca-2,8,10-trienal.
What is the SMILES notation for (2E,4S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylundeca-2,8,10-trienal?
The canonical SMILES for (2E,4S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylundeca-2,8,10-trienal is C=C/C=C(\C)[C@@H](CC[C@H](C)/C=C/C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,4S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylundeca-2,8,10-trienal?
The InChIKey is CUBAEAFKBNFANG-SQRKCPAWSA-N. The full InChI is InChI=1S/C19H34O2Si/c1-9-11-17(3)18(14-13-16(2)12-10-15-20)21-22(7,8)19(4,5)6/h9-12,15-16,18H,1,13-14H2,2-8H3/b12-10+,17-11+/t16-,18-/m1/s1.
What are the key properties of (2E,4S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylundeca-2,8,10-trienal?
(2E,4S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylundeca-2,8,10-trienal has a molecular weight of 322.56 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylundeca-2,8,10-trienal is sourced from PubChem (CID 134949903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).