3-trioctylsilyloxycarbonylhexadec-2-enoic acid

C41H80O4Si — CID 54492547

IUPAC3-trioctylsilyloxycarbonylhexadec-2-enoic acid
SMILESCCCCCCCCCCCCCC(=CC(=O)O)C(=O)O[Si](CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C41H80O4Si/c1-5-9-13-17-21-22-23-24-25-26-30-34-39(38-40(42)43)41(44)45-46(35-31-27-18-14-10-6-2,36-32-28-19-15-11-7-3)37-33-29-20-16-12-8-4/h38H,5-37H2,1-4H3,(H,42,43)
InChIKeyXWTCSEUTIMFGSD-UHFFFAOYSA-N
MW665.17 g/mol
LogP14.27
Rot. Bonds36

About 3-trioctylsilyloxycarbonylhexadec-2-enoic acid

3-trioctylsilyloxycarbonylhexadec-2-enoic acid (PubChem CID 54492547) has the molecular formula C41H80O4Si and a molecular weight of 665.17 g/mol. Its IUPAC name is 3-trioctylsilyloxycarbonylhexadec-2-enoic acid.

Molecular Properties

Compound Name3-trioctylsilyloxycarbonylhexadec-2-enoic acid
PubChem CID54492547
Molecular FormulaC41H80O4Si
Molecular Weight665.17 g/mol
Exact Mass664.58
IUPAC Name3-trioctylsilyloxycarbonylhexadec-2-enoic acid
SMILESCCCCCCCCCCCCCC(=CC(=O)O)C(=O)O[Si](CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C41H80O4Si/c1-5-9-13-17-21-22-23-24-25-26-30-34-39(38-40(42)43)41(44)45-46(35-31-27-18-14-10-6-2,36-32-28-19-15-11-7-3)37-33-29-20-16-12-8-4/h38H,5-37H2,1-4H3,(H,42,43)
InChIKeyXWTCSEUTIMFGSD-UHFFFAOYSA-N
XLogP14.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.17
LogP ≤ 514.27
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid
CID 141075861
(E)-3-methyl-4-oxo-4-tributylsilyloxybut-2-enoic acid
CID 19079956
(Z)-3-ethoxycarbonyloct-2-enoic acid
CID 174480415
(Z)-2-decylbut-2-enedioic acid
CID 18386424
(E)-3-acetyltridec-2-enoic acid
CID 87707693
sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
CID 173462321
(Z)-3-sulfanylcarbonylpentadec-2-enoic acid
CID 141134587
(Z)-3-(dimethylcarbamoyl)non-2-enoic acid
CID 139703597
sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid
CID 174786608
(E)-3-heptylundec-2-enoic acid
CID 176810825
3-(2-methylbutan-2-yloxyperoxycarbonyl)henicos-2-enoic acid
CID 173346734
3-(1-sulfobutoxycarbonyl)pentadec-2-enoic acid
CID 173462007

Frequently Asked Questions

What is the IUPAC name of 3-trioctylsilyloxycarbonylhexadec-2-enoic acid?
The IUPAC name of 3-trioctylsilyloxycarbonylhexadec-2-enoic acid (CID 54492547) is 3-trioctylsilyloxycarbonylhexadec-2-enoic acid.
What is the SMILES notation for 3-trioctylsilyloxycarbonylhexadec-2-enoic acid?
The canonical SMILES for 3-trioctylsilyloxycarbonylhexadec-2-enoic acid is CCCCCCCCCCCCCC(=CC(=O)O)C(=O)O[Si](CCCCCCCC)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 3-trioctylsilyloxycarbonylhexadec-2-enoic acid?
The InChIKey is XWTCSEUTIMFGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80O4Si/c1-5-9-13-17-21-22-23-24-25-26-30-34-39(38-40(42)43)41(44)45-46(35-31-27-18-14-10-6-2,36-32-28-19-15-11-7-3)37-33-29-20-16-12-8-4/h38H,5-37H2,1-4H3,(H,42,43).
What are the key properties of 3-trioctylsilyloxycarbonylhexadec-2-enoic acid?
3-trioctylsilyloxycarbonylhexadec-2-enoic acid has a molecular weight of 665.17 g/mol, XLogP of 14.27, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-trioctylsilyloxycarbonylhexadec-2-enoic acid is sourced from PubChem (CID 54492547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).