(2E,4S,6Z,9Z)-4,12-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,9-trienal

C24H46O3Si2 — CID 138968661

IUPAC(2E,4S,6Z,9Z)-4,12-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,9-trienal
SMILESCC(C)(C)[Si](C)(C)OCC/C=C\C/C=C\C[C@@H](/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46O3Si2/c1-23(2,3)28(7,8)26-21-16-14-12-11-13-15-18-22(19-17-20-25)27-29(9,10)24(4,5)6/h12-15,17,19-20,22H,11,16,18,21H2,1-10H3/b14-12-,15-13-,19-17+/t22-/m0/s1
InChIKeyMJXGTOGJTWKURK-AXYABNDJSA-N
MW438.80 g/mol
LogP7.44
Rot. Bonds12

About (2E,4S,6Z,9Z)-4,12-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,9-trienal

(2E,4S,6Z,9Z)-4,12-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,9-trienal (PubChem CID 138968661) has the molecular formula C24H46O3Si2 and a molecular weight of 438.80 g/mol. Its IUPAC name is (2E,4S,6Z,9Z)-4,12-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,9-trienal.

Molecular Properties

Compound Name(2E,4S,6Z,9Z)-4,12-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,9-trienal
PubChem CID138968661
Molecular FormulaC24H46O3Si2
Molecular Weight438.80 g/mol
Exact Mass438.30
IUPAC Name(2E,4S,6Z,9Z)-4,12-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,9-trienal
SMILESCC(C)(C)[Si](C)(C)OCC/C=C\C/C=C\C[C@@H](/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46O3Si2/c1-23(2,3)28(7,8)26-21-16-14-12-11-13-15-18-22(19-17-20-25)27-29(9,10)24(4,5)6/h12-15,17,19-20,22H,11,16,18,21H2,1-10H3/b14-12-,15-13-,19-17+/t22-/m0/s1
InChIKeyMJXGTOGJTWKURK-AXYABNDJSA-N
XLogP7.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.80
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4S,6Z,9Z)-4,12-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,9-trienal?
The IUPAC name of (2E,4S,6Z,9Z)-4,12-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,9-trienal (CID 138968661) is (2E,4S,6Z,9Z)-4,12-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,9-trienal.
What is the SMILES notation for (2E,4S,6Z,9Z)-4,12-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,9-trienal?
The canonical SMILES for (2E,4S,6Z,9Z)-4,12-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,9-trienal is CC(C)(C)[Si](C)(C)OCC/C=C\C/C=C\C[C@@H](/C=C/C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,4S,6Z,9Z)-4,12-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,9-trienal?
The InChIKey is MJXGTOGJTWKURK-AXYABNDJSA-N. The full InChI is InChI=1S/C24H46O3Si2/c1-23(2,3)28(7,8)26-21-16-14-12-11-13-15-18-22(19-17-20-25)27-29(9,10)24(4,5)6/h12-15,17,19-20,22H,11,16,18,21H2,1-10H3/b14-12-,15-13-,19-17+/t22-/m0/s1.
What are the key properties of (2E,4S,6Z,9Z)-4,12-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,9-trienal?
(2E,4S,6Z,9Z)-4,12-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,9-trienal has a molecular weight of 438.80 g/mol, XLogP of 7.44, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,6Z,9Z)-4,12-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,9-trienal is sourced from PubChem (CID 138968661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).