methyl (E)-5-[1-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyl-5-(trimethylsilylmethyl)hex-4-en-2-yl]imino-5-chloro-3-methyl-4-oxopent-2-enoate

C26H50ClNO4Si3 — CID 10721593

IUPACmethyl (E)-5-[1-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyl-5-(trimethylsilylmethyl)hex-4-en-2-yl]imino-5-chloro-3-methyl-4-oxopent-2-enoate
SMILESCOC(=O)/C=C(\C)C(=O)/C(Cl)=N/C(CC=C(C[Si](C)(C)C)C[Si](C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50ClNO4Si3/c1-20(16-23(29)31-5)24(30)25(27)28-22(17-32-35(12,13)26(2,3)4)15-14-21(18-33(6,7)8)19-34(9,10)11/h14,16,22H,15,17-19H2,1-13H3/b20-16+,28-25-
InChIKeyLJFCEVVFESJEGR-NAUBWAGKSA-N
MW560.40 g/mol
LogP7.70
Rot. Bonds13

About methyl (E)-5-[1-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyl-5-(trimethylsilylmethyl)hex-4-en-2-yl]imino-5-chloro-3-methyl-4-oxopent-2-enoate

methyl (E)-5-[1-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyl-5-(trimethylsilylmethyl)hex-4-en-2-yl]imino-5-chloro-3-methyl-4-oxopent-2-enoate (PubChem CID 10721593) has the molecular formula C26H50ClNO4Si3 and a molecular weight of 560.40 g/mol. Its IUPAC name is methyl (E)-5-[1-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyl-5-(trimethylsilylmethyl)hex-4-en-2-yl]imino-5-chloro-3-methyl-4-oxopent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[1-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyl-5-(trimethylsilylmethyl)hex-4-en-2-yl]imino-5-chloro-3-methyl-4-oxopent-2-enoate
PubChem CID10721593
Molecular FormulaC26H50ClNO4Si3
Molecular Weight560.40 g/mol
Exact Mass559.27
IUPAC Namemethyl (E)-5-[1-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyl-5-(trimethylsilylmethyl)hex-4-en-2-yl]imino-5-chloro-3-methyl-4-oxopent-2-enoate
SMILESCOC(=O)/C=C(\C)C(=O)/C(Cl)=N/C(CC=C(C[Si](C)(C)C)C[Si](C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50ClNO4Si3/c1-20(16-23(29)31-5)24(30)25(27)28-22(17-32-35(12,13)26(2,3)4)15-14-21(18-33(6,7)8)19-34(9,10)11/h14,16,22H,15,17-19H2,1-13H3/b20-16+,28-25-
InChIKeyLJFCEVVFESJEGR-NAUBWAGKSA-N
XLogP7.70
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.40
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-5-[1-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyl-5-(trimethylsilylmethyl)hex-4-en-2-yl]imino-5-chloro-3-methyl-4-oxopent-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyl-5-(trimethylsilylmethyl)hex-4-en-2-yl]formamide
CID 10764358
methyl (E,4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pent-2-enoate
CID 102382081
2-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]guanidine
CID 59428058
methyl (E,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4,5-dimethylhept-3-enoate
CID 11723324
(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutan-2-one
CID 11672982
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate
CID 11379901
[(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate
CID 23254785
methyl (2R,3R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutanoate
CID 134934318
ethyl (E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methylhept-2-enoate
CID 11580515
methyl (2Z,6S)-6,7-dimethyl-3-(trimethylsilylmethyl)octa-2,7-dienoate
CID 11265661
(E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-4-en-3-one
CID 135080098
5-[tert-butyl(dimethyl)silyl]oxy-4-methoxypentane-2,3-dione
CID 121003661

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[1-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyl-5-(trimethylsilylmethyl)hex-4-en-2-yl]imino-5-chloro-3-methyl-4-oxopent-2-enoate?
The IUPAC name of methyl (E)-5-[1-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyl-5-(trimethylsilylmethyl)hex-4-en-2-yl]imino-5-chloro-3-methyl-4-oxopent-2-enoate (CID 10721593) is methyl (E)-5-[1-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyl-5-(trimethylsilylmethyl)hex-4-en-2-yl]imino-5-chloro-3-methyl-4-oxopent-2-enoate.
What is the SMILES notation for methyl (E)-5-[1-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyl-5-(trimethylsilylmethyl)hex-4-en-2-yl]imino-5-chloro-3-methyl-4-oxopent-2-enoate?
The canonical SMILES for methyl (E)-5-[1-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyl-5-(trimethylsilylmethyl)hex-4-en-2-yl]imino-5-chloro-3-methyl-4-oxopent-2-enoate is COC(=O)/C=C(\C)C(=O)/C(Cl)=N/C(CC=C(C[Si](C)(C)C)C[Si](C)(C)C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-5-[1-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyl-5-(trimethylsilylmethyl)hex-4-en-2-yl]imino-5-chloro-3-methyl-4-oxopent-2-enoate?
The InChIKey is LJFCEVVFESJEGR-NAUBWAGKSA-N. The full InChI is InChI=1S/C26H50ClNO4Si3/c1-20(16-23(29)31-5)24(30)25(27)28-22(17-32-35(12,13)26(2,3)4)15-14-21(18-33(6,7)8)19-34(9,10)11/h14,16,22H,15,17-19H2,1-13H3/b20-16+,28-25-.
What are the key properties of methyl (E)-5-[1-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyl-5-(trimethylsilylmethyl)hex-4-en-2-yl]imino-5-chloro-3-methyl-4-oxopent-2-enoate?
methyl (E)-5-[1-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyl-5-(trimethylsilylmethyl)hex-4-en-2-yl]imino-5-chloro-3-methyl-4-oxopent-2-enoate has a molecular weight of 560.40 g/mol, XLogP of 7.70, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[1-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyl-5-(trimethylsilylmethyl)hex-4-en-2-yl]imino-5-chloro-3-methyl-4-oxopent-2-enoate is sourced from PubChem (CID 10721593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).