tert-butyl (2S,3S)-3-hydroxy-2-[(E)-oct-1-enyl]-2-(trimethylsilylmethyl)undecanoate

C27H54O3Si — CID 101246564

IUPACtert-butyl (2S,3S)-3-hydroxy-2-[(E)-oct-1-enyl]-2-(trimethylsilylmethyl)undecanoate
SMILESCCCCCC/C=C/[C@@](C[Si](C)(C)C)(C(=O)OC(C)(C)C)[C@@H](O)CCCCCCCC
InChIInChI=1S/C27H54O3Si/c1-9-11-13-15-17-19-21-24(28)27(23-31(6,7)8,25(29)30-26(3,4)5)22-20-18-16-14-12-10-2/h20,22,24,28H,9-19,21,23H2,1-8H3/b22-20+/t24-,27-/m0/s1
InChIKeyLQCNLQJYNSTDSR-KKSLXMBPSA-N
MW454.81 g/mol
LogP8.29
Rot. Bonds17

About tert-butyl (2S,3S)-3-hydroxy-2-[(E)-oct-1-enyl]-2-(trimethylsilylmethyl)undecanoate

tert-butyl (2S,3S)-3-hydroxy-2-[(E)-oct-1-enyl]-2-(trimethylsilylmethyl)undecanoate (PubChem CID 101246564) has the molecular formula C27H54O3Si and a molecular weight of 454.81 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-hydroxy-2-[(E)-oct-1-enyl]-2-(trimethylsilylmethyl)undecanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-hydroxy-2-[(E)-oct-1-enyl]-2-(trimethylsilylmethyl)undecanoate
PubChem CID101246564
Molecular FormulaC27H54O3Si
Molecular Weight454.81 g/mol
Exact Mass454.38
IUPAC Nametert-butyl (2S,3S)-3-hydroxy-2-[(E)-oct-1-enyl]-2-(trimethylsilylmethyl)undecanoate
SMILESCCCCCC/C=C/[C@@](C[Si](C)(C)C)(C(=O)OC(C)(C)C)[C@@H](O)CCCCCCCC
InChIInChI=1S/C27H54O3Si/c1-9-11-13-15-17-19-21-24(28)27(23-31(6,7)8,25(29)30-26(3,4)5)22-20-18-16-14-12-10-2/h20,22,24,28H,9-19,21,23H2,1-8H3/b22-20+/t24-,27-/m0/s1
InChIKeyLQCNLQJYNSTDSR-KKSLXMBPSA-N
XLogP8.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.81
LogP ≤ 58.29
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]-2-(trimethylsilylmethyl)dec-3-enoate
CID 101246567
ditert-butyl (2R)-2-amino-3-hydroxy-2-[(1R)-1-hydroxyhexadec-2-enyl]butanedioate
CID 154285144
ditert-butyl 2,2-di(tetradecyl)propanedioate
CID 164541291
3-O-tert-butyl 1-O-ethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanedioate
CID 146620122
tert-butyl dec-2-enoate
CID 71411738
(E,3R)-2,2-dimethylheptadec-7-en-3-ol
CID 176767686
tert-butyl (Z)-triacont-21-enoate
CID 132563275
tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene
CID 176669874
tert-butyl 2-butylnon-7-enoate
CID 175548594
19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one
CID 173370329
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
CID 173425586
tert-butyl hydrogen carbonate;octane
CID 174792423

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-hydroxy-2-[(E)-oct-1-enyl]-2-(trimethylsilylmethyl)undecanoate?
The IUPAC name of tert-butyl (2S,3S)-3-hydroxy-2-[(E)-oct-1-enyl]-2-(trimethylsilylmethyl)undecanoate (CID 101246564) is tert-butyl (2S,3S)-3-hydroxy-2-[(E)-oct-1-enyl]-2-(trimethylsilylmethyl)undecanoate.
What is the SMILES notation for tert-butyl (2S,3S)-3-hydroxy-2-[(E)-oct-1-enyl]-2-(trimethylsilylmethyl)undecanoate?
The canonical SMILES for tert-butyl (2S,3S)-3-hydroxy-2-[(E)-oct-1-enyl]-2-(trimethylsilylmethyl)undecanoate is CCCCCC/C=C/[C@@](C[Si](C)(C)C)(C(=O)OC(C)(C)C)[C@@H](O)CCCCCCCC.
What is the InChIKey of tert-butyl (2S,3S)-3-hydroxy-2-[(E)-oct-1-enyl]-2-(trimethylsilylmethyl)undecanoate?
The InChIKey is LQCNLQJYNSTDSR-KKSLXMBPSA-N. The full InChI is InChI=1S/C27H54O3Si/c1-9-11-13-15-17-19-21-24(28)27(23-31(6,7)8,25(29)30-26(3,4)5)22-20-18-16-14-12-10-2/h20,22,24,28H,9-19,21,23H2,1-8H3/b22-20+/t24-,27-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-hydroxy-2-[(E)-oct-1-enyl]-2-(trimethylsilylmethyl)undecanoate?
tert-butyl (2S,3S)-3-hydroxy-2-[(E)-oct-1-enyl]-2-(trimethylsilylmethyl)undecanoate has a molecular weight of 454.81 g/mol, XLogP of 8.29, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-hydroxy-2-[(E)-oct-1-enyl]-2-(trimethylsilylmethyl)undecanoate is sourced from PubChem (CID 101246564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).