(2E,4E,6S,7S,8R,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyltetradeca-2,4,10,12-tetraenal

C22H38O2Si — CID 170547678

IUPAC(2E,4E,6S,7S,8R,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyltetradeca-2,4,10,12-tetraenal
SMILESC/C=C/C=C/C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=C/C=O
InChIInChI=1S/C22H38O2Si/c1-9-10-11-13-16-19(2)21(20(3)17-14-12-15-18-23)24-25(7,8)22(4,5)6/h9-15,17-21H,16H2,1-8H3/b10-9+,13-11+,15-12+,17-14+/t19-,20+,21+/m1/s1
InChIKeyLSFUAEYNMWJUAM-KNCUCHQPSA-N
MW362.63 g/mol
LogP6.48
Rot. Bonds10

About (2E,4E,6S,7S,8R,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyltetradeca-2,4,10,12-tetraenal

(2E,4E,6S,7S,8R,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyltetradeca-2,4,10,12-tetraenal (PubChem CID 170547678) has the molecular formula C22H38O2Si and a molecular weight of 362.63 g/mol. Its IUPAC name is (2E,4E,6S,7S,8R,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyltetradeca-2,4,10,12-tetraenal.

Molecular Properties

Compound Name(2E,4E,6S,7S,8R,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyltetradeca-2,4,10,12-tetraenal
PubChem CID170547678
Molecular FormulaC22H38O2Si
Molecular Weight362.63 g/mol
Exact Mass362.26
IUPAC Name(2E,4E,6S,7S,8R,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyltetradeca-2,4,10,12-tetraenal
SMILESC/C=C/C=C/C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=C/C=O
InChIInChI=1S/C22H38O2Si/c1-9-10-11-13-16-19(2)21(20(3)17-14-12-15-18-23)24-25(7,8)22(4,5)6/h9-15,17-21H,16H2,1-8H3/b10-9+,13-11+,15-12+,17-14+/t19-,20+,21+/m1/s1
InChIKeyLSFUAEYNMWJUAM-KNCUCHQPSA-N
XLogP6.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.63
LogP ≤ 56.48
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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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6S,7S,8R,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyltetradeca-2,4,10,12-tetraenal?
The IUPAC name of (2E,4E,6S,7S,8R,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyltetradeca-2,4,10,12-tetraenal (CID 170547678) is (2E,4E,6S,7S,8R,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyltetradeca-2,4,10,12-tetraenal.
What is the SMILES notation for (2E,4E,6S,7S,8R,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyltetradeca-2,4,10,12-tetraenal?
The canonical SMILES for (2E,4E,6S,7S,8R,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyltetradeca-2,4,10,12-tetraenal is C/C=C/C=C/C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=C/C=O.
What is the InChIKey of (2E,4E,6S,7S,8R,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyltetradeca-2,4,10,12-tetraenal?
The InChIKey is LSFUAEYNMWJUAM-KNCUCHQPSA-N. The full InChI is InChI=1S/C22H38O2Si/c1-9-10-11-13-16-19(2)21(20(3)17-14-12-15-18-23)24-25(7,8)22(4,5)6/h9-15,17-21H,16H2,1-8H3/b10-9+,13-11+,15-12+,17-14+/t19-,20+,21+/m1/s1.
What are the key properties of (2E,4E,6S,7S,8R,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyltetradeca-2,4,10,12-tetraenal?
(2E,4E,6S,7S,8R,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyltetradeca-2,4,10,12-tetraenal has a molecular weight of 362.63 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6S,7S,8R,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyltetradeca-2,4,10,12-tetraenal is sourced from PubChem (CID 170547678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).