(E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxohexadec-2-enal

C28H56O4Si2 — CID 138979140

IUPAC(E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxohexadec-2-enal
SMILESCCCCCCCCC[C@@H](C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H56O4Si2/c1-12-13-14-15-16-17-18-20-24(31-33(8,9)27(2,3)4)23-26(25(30)21-19-22-29)32-34(10,11)28(5,6)7/h19,21-22,24,26H,12-18,20,23H2,1-11H3/b21-19+/t24-,26+/m0/s1
InChIKeyAVMLXYQXQNLWJL-SAYIBJMZSA-N
MW512.92 g/mol
LogP8.62
Rot. Bonds17

About (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxohexadec-2-enal

(E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxohexadec-2-enal (PubChem CID 138979140) has the molecular formula C28H56O4Si2 and a molecular weight of 512.92 g/mol. Its IUPAC name is (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxohexadec-2-enal.

Molecular Properties

Compound Name(E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxohexadec-2-enal
PubChem CID138979140
Molecular FormulaC28H56O4Si2
Molecular Weight512.92 g/mol
Exact Mass512.37
IUPAC Name(E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxohexadec-2-enal
SMILESCCCCCCCCC[C@@H](C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H56O4Si2/c1-12-13-14-15-16-17-18-20-24(31-33(8,9)27(2,3)4)23-26(25(30)21-19-22-29)32-34(10,11)28(5,6)7/h19,21-22,24,26H,12-18,20,23H2,1-11H3/b21-19+/t24-,26+/m0/s1
InChIKeyAVMLXYQXQNLWJL-SAYIBJMZSA-N
XLogP8.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.92
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxohexadec-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,5R,11S)-5-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4-oxododec-2-enal
CID 71514606
(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxodec-2-enal
CID 102100733
(Z,5R,11S)-5-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4-oxododec-2-enal
CID 138979141
2-[Tert-butyl(dimethyl)silyl]oxyheptadeca-12,16-dienal
CID 140499522
2-Oxo-7-triethylsilyloxydodec-9-enal
CID 176304252
(E)-5-[tert-butyl(dimethyl)silyl]oxyundec-2-en-4-one
CID 13700729
(E)-5-trimethylsilyloxyundec-2-en-4-one
CID 13700732
5-{[tert-Butyl(dimethyl)silyl]oxy}undec-2-en-4-one
CID 71333132
(2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienal
CID 102135002
(2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienoic acid
CID 102135003
(Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enal
CID 102238933

Frequently Asked Questions

What is the IUPAC name of (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxohexadec-2-enal?
The IUPAC name of (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxohexadec-2-enal (CID 138979140) is (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxohexadec-2-enal.
What is the SMILES notation for (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxohexadec-2-enal?
The canonical SMILES for (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxohexadec-2-enal is CCCCCCCCC[C@@H](C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxohexadec-2-enal?
The InChIKey is AVMLXYQXQNLWJL-SAYIBJMZSA-N. The full InChI is InChI=1S/C28H56O4Si2/c1-12-13-14-15-16-17-18-20-24(31-33(8,9)27(2,3)4)23-26(25(30)21-19-22-29)32-34(10,11)28(5,6)7/h19,21-22,24,26H,12-18,20,23H2,1-11H3/b21-19+/t24-,26+/m0/s1.
What are the key properties of (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxohexadec-2-enal?
(E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxohexadec-2-enal has a molecular weight of 512.92 g/mol, XLogP of 8.62, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxohexadec-2-enal is sourced from PubChem (CID 138979140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).