(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnon-8-enoic acid

C17H34O3Si — CID 12000574

IUPAC(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnon-8-enoic acid
SMILESC=C(C)C[C@H](C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O3Si/c1-13(2)12-14(3)15(10-9-11-16(18)19)20-21(7,8)17(4,5)6/h14-15H,1,9-12H2,2-8H3,(H,18,19)/t14-,15-/m0/s1
InChIKeySFPAVUKZPXCCIX-GJZGRUSLSA-N
MW314.54 g/mol
LogP5.23
Rot. Bonds9

About (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnon-8-enoic acid

(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnon-8-enoic acid (PubChem CID 12000574) has the molecular formula C17H34O3Si and a molecular weight of 314.54 g/mol. Its IUPAC name is (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnon-8-enoic acid.

Molecular Properties

Compound Name(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnon-8-enoic acid
PubChem CID12000574
Molecular FormulaC17H34O3Si
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Name(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnon-8-enoic acid
SMILESC=C(C)C[C@H](C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O3Si/c1-13(2)12-14(3)15(10-9-11-16(18)19)20-21(7,8)17(4,5)6/h14-15H,1,9-12H2,2-8H3,(H,18,19)/t14-,15-/m0/s1
InChIKeySFPAVUKZPXCCIX-GJZGRUSLSA-N
XLogP5.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.54
LogP ≤ 55.23
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 (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnon-8-enoic acid?
The IUPAC name of (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnon-8-enoic acid (CID 12000574) is (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnon-8-enoic acid.
What is the SMILES notation for (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnon-8-enoic acid?
The canonical SMILES for (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnon-8-enoic acid is C=C(C)C[C@H](C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnon-8-enoic acid?
The InChIKey is SFPAVUKZPXCCIX-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H34O3Si/c1-13(2)12-14(3)15(10-9-11-16(18)19)20-21(7,8)17(4,5)6/h14-15H,1,9-12H2,2-8H3,(H,18,19)/t14-,15-/m0/s1.
What are the key properties of (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnon-8-enoic acid?
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnon-8-enoic acid has a molecular weight of 314.54 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnon-8-enoic acid is sourced from PubChem (CID 12000574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).