tert-butyl (E,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]-2-(trimethylsilylmethyl)dec-3-enoate

C24H46O3Si — CID 101246567

IUPACtert-butyl (E,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]-2-(trimethylsilylmethyl)dec-3-enoate
SMILESCCC/C=C/[C@H](O)[C@](/C=C/CCCCCC)(C[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H46O3Si/c1-9-11-13-14-15-17-19-24(20-28(6,7)8,21(25)18-16-12-10-2)22(26)27-23(3,4)5/h16-19,21,25H,9-15,20H2,1-8H3/b18-16+,19-17+/t21-,24-/m0/s1
InChIKeyLSONACLADNGSEF-IPWNXYSGSA-N
MW410.72 g/mol
LogP6.90
Rot. Bonds13

About tert-butyl (E,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]-2-(trimethylsilylmethyl)dec-3-enoate

tert-butyl (E,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]-2-(trimethylsilylmethyl)dec-3-enoate (PubChem CID 101246567) has the molecular formula C24H46O3Si and a molecular weight of 410.72 g/mol. Its IUPAC name is tert-butyl (E,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]-2-(trimethylsilylmethyl)dec-3-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]-2-(trimethylsilylmethyl)dec-3-enoate
PubChem CID101246567
Molecular FormulaC24H46O3Si
Molecular Weight410.72 g/mol
Exact Mass410.32
IUPAC Nametert-butyl (E,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]-2-(trimethylsilylmethyl)dec-3-enoate
SMILESCCC/C=C/[C@H](O)[C@](/C=C/CCCCCC)(C[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H46O3Si/c1-9-11-13-14-15-17-19-24(20-28(6,7)8,21(25)18-16-12-10-2)22(26)27-23(3,4)5/h16-19,21,25H,9-15,20H2,1-8H3/b18-16+,19-17+/t21-,24-/m0/s1
InChIKeyLSONACLADNGSEF-IPWNXYSGSA-N
XLogP6.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.72
LogP ≤ 56.90
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 (2S,3S)-3-hydroxy-2-[(E)-oct-1-enyl]-2-(trimethylsilylmethyl)undecanoate
CID 101246564
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
ditert-butyl 2-[(E,1S)-9-(2-heptyl-1,3-dioxolan-2-yl)-1-hydroxynon-2-enyl]-2-(2-hydroxypropan-2-yloxy)butanedioate
CID 70857469
(Z,2R)-1,1,1-trifluorodec-3-en-2-ol
CID 14319405
tert-butyl (Z)-triacont-21-enoate
CID 132563275
[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate
CID 75213135
undec-3-en-2-ol
CID 174515693
tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene
CID 176669874
methyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate
CID 101167968

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]-2-(trimethylsilylmethyl)dec-3-enoate?
The IUPAC name of tert-butyl (E,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]-2-(trimethylsilylmethyl)dec-3-enoate (CID 101246567) is tert-butyl (E,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]-2-(trimethylsilylmethyl)dec-3-enoate.
What is the SMILES notation for tert-butyl (E,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]-2-(trimethylsilylmethyl)dec-3-enoate?
The canonical SMILES for tert-butyl (E,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]-2-(trimethylsilylmethyl)dec-3-enoate is CCC/C=C/[C@H](O)[C@](/C=C/CCCCCC)(C[Si](C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]-2-(trimethylsilylmethyl)dec-3-enoate?
The InChIKey is LSONACLADNGSEF-IPWNXYSGSA-N. The full InChI is InChI=1S/C24H46O3Si/c1-9-11-13-14-15-17-19-24(20-28(6,7)8,21(25)18-16-12-10-2)22(26)27-23(3,4)5/h16-19,21,25H,9-15,20H2,1-8H3/b18-16+,19-17+/t21-,24-/m0/s1.
What are the key properties of tert-butyl (E,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]-2-(trimethylsilylmethyl)dec-3-enoate?
tert-butyl (E,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]-2-(trimethylsilylmethyl)dec-3-enoate has a molecular weight of 410.72 g/mol, XLogP of 6.90, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]-2-(trimethylsilylmethyl)dec-3-enoate is sourced from PubChem (CID 101246567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).