ethyl (E,7S,8R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundec-9-enoate

C25H50O5Si2 — CID 138976517

IUPACethyl (E,7S,8R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundec-9-enoate
SMILESCCOC(=O)CCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O5Si2/c1-12-28-23(27)19-15-13-14-17-21(29-31(8,9)24(2,3)4)22(18-16-20-26)30-32(10,11)25(5,6)7/h16,18,20-22H,12-15,17,19H2,1-11H3/b18-16+/t21-,22+/m0/s1
InChIKeyPGJWMOGLKYBIKA-UJBPIODHSA-N
MW486.84 g/mol
LogP7.04
Rot. Bonds14

About ethyl (E,7S,8R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundec-9-enoate

ethyl (E,7S,8R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundec-9-enoate (PubChem CID 138976517) has the molecular formula C25H50O5Si2 and a molecular weight of 486.84 g/mol. Its IUPAC name is ethyl (E,7S,8R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundec-9-enoate.

Molecular Properties

Compound Nameethyl (E,7S,8R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundec-9-enoate
PubChem CID138976517
Molecular FormulaC25H50O5Si2
Molecular Weight486.84 g/mol
Exact Mass486.32
IUPAC Nameethyl (E,7S,8R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundec-9-enoate
SMILESCCOC(=O)CCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O5Si2/c1-12-28-23(27)19-15-13-14-17-21(29-31(8,9)24(2,3)4)22(18-16-20-26)30-32(10,11)25(5,6)7/h16,18,20-22H,12-15,17,19H2,1-11H3/b18-16+/t21-,22+/m0/s1
InChIKeyPGJWMOGLKYBIKA-UJBPIODHSA-N
XLogP7.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.84
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of ethyl (E,7S,8R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundec-9-enoate?
The IUPAC name of ethyl (E,7S,8R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundec-9-enoate (CID 138976517) is ethyl (E,7S,8R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundec-9-enoate.
What is the SMILES notation for ethyl (E,7S,8R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundec-9-enoate?
The canonical SMILES for ethyl (E,7S,8R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundec-9-enoate is CCOC(=O)CCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,7S,8R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundec-9-enoate?
The InChIKey is PGJWMOGLKYBIKA-UJBPIODHSA-N. The full InChI is InChI=1S/C25H50O5Si2/c1-12-28-23(27)19-15-13-14-17-21(29-31(8,9)24(2,3)4)22(18-16-20-26)30-32(10,11)25(5,6)7/h16,18,20-22H,12-15,17,19H2,1-11H3/b18-16+/t21-,22+/m0/s1.
What are the key properties of ethyl (E,7S,8R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundec-9-enoate?
ethyl (E,7S,8R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundec-9-enoate has a molecular weight of 486.84 g/mol, XLogP of 7.04, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,7S,8R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundec-9-enoate is sourced from PubChem (CID 138976517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).