(2E,4E,6E,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(oxan-2-yloxy)dodeca-2,4,6,10-tetraenoic acid

C23H38O5Si — CID 10905958

IUPAC(2E,4E,6E,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(oxan-2-yloxy)dodeca-2,4,6,10-tetraenoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/COC1CCCCO1)C/C=C/C=C/C=C/C(=O)O
InChIInChI=1S/C23H38O5Si/c1-23(2,3)29(4,5)28-20(14-9-7-6-8-10-16-21(24)25)15-13-19-27-22-17-11-12-18-26-22/h6-10,13,15-16,20,22H,11-12,14,17-19H2,1-5H3,(H,24,25)/b8-6+,9-7+,15-13+,16-10+/t20-,22?/m0/s1
InChIKeyNDABRQOYKLDWAR-WDNIKSLSSA-N
MW422.64 g/mol
LogP5.62
Rot. Bonds11

About (2E,4E,6E,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(oxan-2-yloxy)dodeca-2,4,6,10-tetraenoic acid

(2E,4E,6E,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(oxan-2-yloxy)dodeca-2,4,6,10-tetraenoic acid (PubChem CID 10905958) has the molecular formula C23H38O5Si and a molecular weight of 422.64 g/mol. Its IUPAC name is (2E,4E,6E,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(oxan-2-yloxy)dodeca-2,4,6,10-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(oxan-2-yloxy)dodeca-2,4,6,10-tetraenoic acid
PubChem CID10905958
Molecular FormulaC23H38O5Si
Molecular Weight422.64 g/mol
Exact Mass422.25
IUPAC Name(2E,4E,6E,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(oxan-2-yloxy)dodeca-2,4,6,10-tetraenoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/COC1CCCCO1)C/C=C/C=C/C=C/C(=O)O
InChIInChI=1S/C23H38O5Si/c1-23(2,3)29(4,5)28-20(14-9-7-6-8-10-16-21(24)25)15-13-19-27-22-17-11-12-18-26-22/h6-10,13,15-16,20,22H,11-12,14,17-19H2,1-5H3,(H,24,25)/b8-6+,9-7+,15-13+,16-10+/t20-,22?/m0/s1
InChIKeyNDABRQOYKLDWAR-WDNIKSLSSA-N
XLogP5.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,6E,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(oxan-2-yloxy)dodeca-2,4,6,10-tetraenoic acid?
The IUPAC name of (2E,4E,6E,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(oxan-2-yloxy)dodeca-2,4,6,10-tetraenoic acid (CID 10905958) is (2E,4E,6E,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(oxan-2-yloxy)dodeca-2,4,6,10-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(oxan-2-yloxy)dodeca-2,4,6,10-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(oxan-2-yloxy)dodeca-2,4,6,10-tetraenoic acid is CC(C)(C)[Si](C)(C)O[C@H](/C=C/COC1CCCCO1)C/C=C/C=C/C=C/C(=O)O.
What is the InChIKey of (2E,4E,6E,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(oxan-2-yloxy)dodeca-2,4,6,10-tetraenoic acid?
The InChIKey is NDABRQOYKLDWAR-WDNIKSLSSA-N. The full InChI is InChI=1S/C23H38O5Si/c1-23(2,3)29(4,5)28-20(14-9-7-6-8-10-16-21(24)25)15-13-19-27-22-17-11-12-18-26-22/h6-10,13,15-16,20,22H,11-12,14,17-19H2,1-5H3,(H,24,25)/b8-6+,9-7+,15-13+,16-10+/t20-,22?/m0/s1.
What are the key properties of (2E,4E,6E,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(oxan-2-yloxy)dodeca-2,4,6,10-tetraenoic acid?
(2E,4E,6E,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(oxan-2-yloxy)dodeca-2,4,6,10-tetraenoic acid has a molecular weight of 422.64 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(oxan-2-yloxy)dodeca-2,4,6,10-tetraenoic acid is sourced from PubChem (CID 10905958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).