12-[tert-butyl(dimethyl)silyl]oxy-12-oxododecanoic acid

C18H36O4Si — CID 91697366

IUPAC12-[tert-butyl(dimethyl)silyl]oxy-12-oxododecanoic acid
SMILESCC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O4Si/c1-18(2,3)23(4,5)22-17(21)15-13-11-9-7-6-8-10-12-14-16(19)20/h6-15H2,1-5H3,(H,19,20)
InChIKeyKJNGRZONQWZKQB-UHFFFAOYSA-N
MW344.57 g/mol
LogP5.52
Rot. Bonds12

About 12-[tert-butyl(dimethyl)silyl]oxy-12-oxododecanoic acid

12-[tert-butyl(dimethyl)silyl]oxy-12-oxododecanoic acid (PubChem CID 91697366) has the molecular formula C18H36O4Si and a molecular weight of 344.57 g/mol. Its IUPAC name is 12-[tert-butyl(dimethyl)silyl]oxy-12-oxododecanoic acid.

Molecular Properties

Compound Name12-[tert-butyl(dimethyl)silyl]oxy-12-oxododecanoic acid
PubChem CID91697366
Molecular FormulaC18H36O4Si
Molecular Weight344.57 g/mol
Exact Mass344.24
IUPAC Name12-[tert-butyl(dimethyl)silyl]oxy-12-oxododecanoic acid
SMILESCC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O4Si/c1-18(2,3)23(4,5)22-17(21)15-13-11-9-7-6-8-10-12-14-16(19)20/h6-15H2,1-5H3,(H,19,20)
InChIKeyKJNGRZONQWZKQB-UHFFFAOYSA-N
XLogP5.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.57
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Trimethylsilyl stearate
CID 87777
Npc119807
CID 519592
Hexadecanic acid, trimethylsilyl ester
CID 521638
Trimethylsilyl tridecanoate
CID 519342
n-Pentanoic acid, trimethylsilyl ester
CID 523679
Bis(trimethylsilyl) sebacate
CID 519558
Trimethylsilyl tetracosanoate
CID 522540
Bis(trimethylsilyl) azelaate
CID 519492
Trimethylsilyl heptadecanoate
CID 521635
Arachidic acid, trimethylsilyl ester
CID 521648
Trimethylsilyl nonadecanoate
CID 522538
Trimethylsilyl docosanoate
CID 522539

Frequently Asked Questions

What is the IUPAC name of 12-[tert-butyl(dimethyl)silyl]oxy-12-oxododecanoic acid?
The IUPAC name of 12-[tert-butyl(dimethyl)silyl]oxy-12-oxododecanoic acid (CID 91697366) is 12-[tert-butyl(dimethyl)silyl]oxy-12-oxododecanoic acid.
What is the SMILES notation for 12-[tert-butyl(dimethyl)silyl]oxy-12-oxododecanoic acid?
The canonical SMILES for 12-[tert-butyl(dimethyl)silyl]oxy-12-oxododecanoic acid is CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-[tert-butyl(dimethyl)silyl]oxy-12-oxododecanoic acid?
The InChIKey is KJNGRZONQWZKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4Si/c1-18(2,3)23(4,5)22-17(21)15-13-11-9-7-6-8-10-12-14-16(19)20/h6-15H2,1-5H3,(H,19,20).
What are the key properties of 12-[tert-butyl(dimethyl)silyl]oxy-12-oxododecanoic acid?
12-[tert-butyl(dimethyl)silyl]oxy-12-oxododecanoic acid has a molecular weight of 344.57 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[tert-butyl(dimethyl)silyl]oxy-12-oxododecanoic acid is sourced from PubChem (CID 91697366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).