ethyl (2E,5S,6E)-7-iodo-5-(2-trimethylsilylethoxymethoxy)hepta-2,6-dienoate

C15H27IO4Si — CID 10693697

IUPACethyl (2E,5S,6E)-7-iodo-5-(2-trimethylsilylethoxymethoxy)hepta-2,6-dienoate
SMILESCCOC(=O)/C=C/C[C@@H](/C=C/I)OCOCC[Si](C)(C)C
InChIInChI=1S/C15H27IO4Si/c1-5-19-15(17)8-6-7-14(9-10-16)20-13-18-11-12-21(2,3)4/h6,8-10,14H,5,7,11-13H2,1-4H3/b8-6+,10-9+/t14-/m0/s1
InChIKeyBLSNAEJNGQRWPF-BORXFJDCSA-N
MW426.37 g/mol
LogP4.14
Rot. Bonds11

About ethyl (2E,5S,6E)-7-iodo-5-(2-trimethylsilylethoxymethoxy)hepta-2,6-dienoate

ethyl (2E,5S,6E)-7-iodo-5-(2-trimethylsilylethoxymethoxy)hepta-2,6-dienoate (PubChem CID 10693697) has the molecular formula C15H27IO4Si and a molecular weight of 426.37 g/mol. Its IUPAC name is ethyl (2E,5S,6E)-7-iodo-5-(2-trimethylsilylethoxymethoxy)hepta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E,5S,6E)-7-iodo-5-(2-trimethylsilylethoxymethoxy)hepta-2,6-dienoate
PubChem CID10693697
Molecular FormulaC15H27IO4Si
Molecular Weight426.37 g/mol
Exact Mass426.07
IUPAC Nameethyl (2E,5S,6E)-7-iodo-5-(2-trimethylsilylethoxymethoxy)hepta-2,6-dienoate
SMILESCCOC(=O)/C=C/C[C@@H](/C=C/I)OCOCC[Si](C)(C)C
InChIInChI=1S/C15H27IO4Si/c1-5-19-15(17)8-6-7-14(9-10-16)20-13-18-11-12-21(2,3)4/h6,8-10,14H,5,7,11-13H2,1-4H3/b8-6+,10-9+/t14-/m0/s1
InChIKeyBLSNAEJNGQRWPF-BORXFJDCSA-N
XLogP4.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E,5S,6E)-7-iodo-5-(2-trimethylsilylethoxymethoxy)hepta-2,6-dienoate with MolForge

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Related Compounds

ethyl 3-(2-trimethylsilylethoxymethoxy)butanoate
CID 71336008
CID 88935582
CID 88935582
(2R)-2-(2-trimethylsilylethoxymethoxy)propanoic acid
CID 10775311
ethyl (Z)-pent-2-enoate
CID 11332473
2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate
CID 11001810
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-6-trimethylsilyloxyhex-2-enoate
CID 15947845
ethyl (E)-5-iodopent-2-enoate
CID 88671590
ethyl (Z)-4,4-diethoxybut-2-enoate
CID 5355975
ethyl 4-chlorobut-2-enoate
CID 71354151
ethyl (E,5S)-5-amino-5-(furan-2-yl)pent-2-enoate;hydrochloride
CID 56849943
ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-2-enoate
CID 102452476

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S,6E)-7-iodo-5-(2-trimethylsilylethoxymethoxy)hepta-2,6-dienoate?
The IUPAC name of ethyl (2E,5S,6E)-7-iodo-5-(2-trimethylsilylethoxymethoxy)hepta-2,6-dienoate (CID 10693697) is ethyl (2E,5S,6E)-7-iodo-5-(2-trimethylsilylethoxymethoxy)hepta-2,6-dienoate.
What is the SMILES notation for ethyl (2E,5S,6E)-7-iodo-5-(2-trimethylsilylethoxymethoxy)hepta-2,6-dienoate?
The canonical SMILES for ethyl (2E,5S,6E)-7-iodo-5-(2-trimethylsilylethoxymethoxy)hepta-2,6-dienoate is CCOC(=O)/C=C/C[C@@H](/C=C/I)OCOCC[Si](C)(C)C.
What is the InChIKey of ethyl (2E,5S,6E)-7-iodo-5-(2-trimethylsilylethoxymethoxy)hepta-2,6-dienoate?
The InChIKey is BLSNAEJNGQRWPF-BORXFJDCSA-N. The full InChI is InChI=1S/C15H27IO4Si/c1-5-19-15(17)8-6-7-14(9-10-16)20-13-18-11-12-21(2,3)4/h6,8-10,14H,5,7,11-13H2,1-4H3/b8-6+,10-9+/t14-/m0/s1.
What are the key properties of ethyl (2E,5S,6E)-7-iodo-5-(2-trimethylsilylethoxymethoxy)hepta-2,6-dienoate?
ethyl (2E,5S,6E)-7-iodo-5-(2-trimethylsilylethoxymethoxy)hepta-2,6-dienoate has a molecular weight of 426.37 g/mol, XLogP of 4.14, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S,6E)-7-iodo-5-(2-trimethylsilylethoxymethoxy)hepta-2,6-dienoate is sourced from PubChem (CID 10693697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).