(3S,4E,6Z,9Z,12Z)-3-[tert-butyl(dimethyl)silyl]oxypentadeca-4,6,9,12-tetraenal

C21H36O2Si — CID 138968657

IUPAC(3S,4E,6Z,9Z,12Z)-3-[tert-butyl(dimethyl)silyl]oxypentadeca-4,6,9,12-tetraenal
SMILESCC/C=C\C/C=C\C/C=C\C=C\[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-20(18-19-22)23-24(5,6)21(2,3)4/h8-9,11-12,14-17,19-20H,7,10,13,18H2,1-6H3/b9-8-,12-11-,15-14-,17-16+/t20-/m1/s1
InChIKeyRGBZNVQIVUXDNT-XRRNQKHGSA-N
MW348.60 g/mol
LogP6.38
Rot. Bonds11

About (3S,4E,6Z,9Z,12Z)-3-[tert-butyl(dimethyl)silyl]oxypentadeca-4,6,9,12-tetraenal

(3S,4E,6Z,9Z,12Z)-3-[tert-butyl(dimethyl)silyl]oxypentadeca-4,6,9,12-tetraenal (PubChem CID 138968657) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (3S,4E,6Z,9Z,12Z)-3-[tert-butyl(dimethyl)silyl]oxypentadeca-4,6,9,12-tetraenal.

Molecular Properties

Compound Name(3S,4E,6Z,9Z,12Z)-3-[tert-butyl(dimethyl)silyl]oxypentadeca-4,6,9,12-tetraenal
PubChem CID138968657
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(3S,4E,6Z,9Z,12Z)-3-[tert-butyl(dimethyl)silyl]oxypentadeca-4,6,9,12-tetraenal
SMILESCC/C=C\C/C=C\C/C=C\C=C\[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-20(18-19-22)23-24(5,6)21(2,3)4/h8-9,11-12,14-17,19-20H,7,10,13,18H2,1-6H3/b9-8-,12-11-,15-14-,17-16+/t20-/m1/s1
InChIKeyRGBZNVQIVUXDNT-XRRNQKHGSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 56.38
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4E,6Z,9Z,12Z)-3-[tert-butyl(dimethyl)silyl]oxypentadeca-4,6,9,12-tetraenal?
The IUPAC name of (3S,4E,6Z,9Z,12Z)-3-[tert-butyl(dimethyl)silyl]oxypentadeca-4,6,9,12-tetraenal (CID 138968657) is (3S,4E,6Z,9Z,12Z)-3-[tert-butyl(dimethyl)silyl]oxypentadeca-4,6,9,12-tetraenal.
What is the SMILES notation for (3S,4E,6Z,9Z,12Z)-3-[tert-butyl(dimethyl)silyl]oxypentadeca-4,6,9,12-tetraenal?
The canonical SMILES for (3S,4E,6Z,9Z,12Z)-3-[tert-butyl(dimethyl)silyl]oxypentadeca-4,6,9,12-tetraenal is CC/C=C\C/C=C\C/C=C\C=C\[C@H](CC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4E,6Z,9Z,12Z)-3-[tert-butyl(dimethyl)silyl]oxypentadeca-4,6,9,12-tetraenal?
The InChIKey is RGBZNVQIVUXDNT-XRRNQKHGSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-20(18-19-22)23-24(5,6)21(2,3)4/h8-9,11-12,14-17,19-20H,7,10,13,18H2,1-6H3/b9-8-,12-11-,15-14-,17-16+/t20-/m1/s1.
What are the key properties of (3S,4E,6Z,9Z,12Z)-3-[tert-butyl(dimethyl)silyl]oxypentadeca-4,6,9,12-tetraenal?
(3S,4E,6Z,9Z,12Z)-3-[tert-butyl(dimethyl)silyl]oxypentadeca-4,6,9,12-tetraenal has a molecular weight of 348.60 g/mol, XLogP of 6.38, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E,6Z,9Z,12Z)-3-[tert-butyl(dimethyl)silyl]oxypentadeca-4,6,9,12-tetraenal is sourced from PubChem (CID 138968657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).