(4E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid

C23H42O3Si — CID 19705947

IUPAC(4E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O3Si/c1-18(2)12-10-13-19(3)14-11-15-20(4)16-21(17-22(24)25)26-27(8,9)23(5,6)7/h12,14,16,21H,10-11,13,15,17H2,1-9H3,(H,24,25)/b19-14+,20-16+
InChIKeyDDRQOYSMWRFOBI-XHGFWWIISA-N
MW394.67 g/mol
LogP7.27
Rot. Bonds11

About (4E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid

(4E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid (PubChem CID 19705947) has the molecular formula C23H42O3Si and a molecular weight of 394.67 g/mol. Its IUPAC name is (4E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid.

Molecular Properties

Compound Name(4E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
PubChem CID19705947
Molecular FormulaC23H42O3Si
Molecular Weight394.67 g/mol
Exact Mass394.29
IUPAC Name(4E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O3Si/c1-18(2)12-10-13-19(3)14-11-15-20(4)16-21(17-22(24)25)26-27(8,9)23(5,6)7/h12,14,16,21H,10-11,13,15,17H2,1-9H3,(H,24,25)/b19-14+,20-16+
InChIKeyDDRQOYSMWRFOBI-XHGFWWIISA-N
XLogP7.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid?
The IUPAC name of (4E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid (CID 19705947) is (4E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid.
What is the SMILES notation for (4E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid?
The canonical SMILES for (4E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/C(CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid?
The InChIKey is DDRQOYSMWRFOBI-XHGFWWIISA-N. The full InChI is InChI=1S/C23H42O3Si/c1-18(2)12-10-13-19(3)14-11-15-20(4)16-21(17-22(24)25)26-27(8,9)23(5,6)7/h12,14,16,21H,10-11,13,15,17H2,1-9H3,(H,24,25)/b19-14+,20-16+.
What are the key properties of (4E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid?
(4E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid has a molecular weight of 394.67 g/mol, XLogP of 7.27, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid is sourced from PubChem (CID 19705947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).