[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxononadec-5-en-3-yl]carbamic acid

C26H51NO4Si — CID 173107970

IUPAC[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxononadec-5-en-3-yl]carbamic acid
SMILESCCCCCCCCCCCCCC=CC(=O)[C@@H](NC(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H51NO4Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(28)24(27-25(29)30)22(2)31-32(6,7)26(3,4)5/h20-22,24,27H,8-19H2,1-7H3,(H,29,30)/t22-,24-/m0/s1
InChIKeyORDMGLFEVLCEMY-UPVQGACJSA-N
MW469.78 g/mol
LogP7.86
Rot. Bonds18

About [(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxononadec-5-en-3-yl]carbamic acid

[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxononadec-5-en-3-yl]carbamic acid (PubChem CID 173107970) has the molecular formula C26H51NO4Si and a molecular weight of 469.78 g/mol. Its IUPAC name is [(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxononadec-5-en-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxononadec-5-en-3-yl]carbamic acid
PubChem CID173107970
Molecular FormulaC26H51NO4Si
Molecular Weight469.78 g/mol
Exact Mass469.36
IUPAC Name[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxononadec-5-en-3-yl]carbamic acid
SMILESCCCCCCCCCCCCCC=CC(=O)[C@@H](NC(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H51NO4Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(28)24(27-25(29)30)22(2)31-32(6,7)26(3,4)5/h20-22,24,27H,8-19H2,1-7H3,(H,29,30)/t22-,24-/m0/s1
InChIKeyORDMGLFEVLCEMY-UPVQGACJSA-N
XLogP7.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.78
LogP ≤ 57.86
H-Bond Donors ≤ 52
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

tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate
CID 58517092
1-[tert-butyl(dimethyl)silyl]oxyethylcarbamic acid
CID 175475346
[tert-butyl(dimethyl)silyl] (E)-octadec-11-enoate
CID 91743170
2-methyl-3-oxodec-4-enoic acid
CID 160584572
methyl (11Z,14Z)-3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienoate
CID 86678084
[(2R)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypropyl] (Z)-octadec-9-enoate
CID 45101778
(E)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)pentadec-4-en-3-one
CID 101376484
S-octyl 2-[tert-butyl(dimethyl)silyl]oxypropanethioate
CID 101482188
ethyl (2E,4E,11R)-11-[tert-butyl(dimethyl)silyl]oxydodeca-2,4-dienoate
CID 25241738
(E,2S)-2-[tert-butyl(dimethyl)silyl]oxydec-4-en-1-ol
CID 102588755
(E,2S,3S,4S)-3-aminononadec-5-ene-2,4-diol;tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate
CID 159462683
(E)-11-[tert-butyl(dimethyl)silyl]oxyundec-2-enoic acid
CID 87313123

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxononadec-5-en-3-yl]carbamic acid?
The IUPAC name of [(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxononadec-5-en-3-yl]carbamic acid (CID 173107970) is [(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxononadec-5-en-3-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxononadec-5-en-3-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxononadec-5-en-3-yl]carbamic acid is CCCCCCCCCCCCCC=CC(=O)[C@@H](NC(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxononadec-5-en-3-yl]carbamic acid?
The InChIKey is ORDMGLFEVLCEMY-UPVQGACJSA-N. The full InChI is InChI=1S/C26H51NO4Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(28)24(27-25(29)30)22(2)31-32(6,7)26(3,4)5/h20-22,24,27H,8-19H2,1-7H3,(H,29,30)/t22-,24-/m0/s1.
What are the key properties of [(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxononadec-5-en-3-yl]carbamic acid?
[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxononadec-5-en-3-yl]carbamic acid has a molecular weight of 469.78 g/mol, XLogP of 7.86, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxononadec-5-en-3-yl]carbamic acid is sourced from PubChem (CID 173107970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).