methyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxynona-2,4-dien-8-ynoate

C16H26O3Si — CID 138968407

IUPACmethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxynona-2,4-dien-8-ynoate
SMILESC#C[C@H](C/C=C/C=C\C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H26O3Si/c1-8-14(19-20(6,7)16(2,3)4)12-10-9-11-13-15(17)18-5/h1,9-11,13-14H,12H2,2-7H3/b10-9+,13-11-/t14-/m1/s1
InChIKeyAMCHQKRBYYWLOW-PBWHKABKSA-N
MW294.47 g/mol
LogP3.69
Rot. Bonds6

About methyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxynona-2,4-dien-8-ynoate

methyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxynona-2,4-dien-8-ynoate (PubChem CID 138968407) has the molecular formula C16H26O3Si and a molecular weight of 294.47 g/mol. Its IUPAC name is methyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxynona-2,4-dien-8-ynoate.

Molecular Properties

Compound Namemethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxynona-2,4-dien-8-ynoate
PubChem CID138968407
Molecular FormulaC16H26O3Si
Molecular Weight294.47 g/mol
Exact Mass294.17
IUPAC Namemethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxynona-2,4-dien-8-ynoate
SMILESC#C[C@H](C/C=C/C=C\C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H26O3Si/c1-8-14(19-20(6,7)16(2,3)4)12-10-9-11-13-15(17)18-5/h1,9-11,13-14H,12H2,2-7H3/b10-9+,13-11-/t14-/m1/s1
InChIKeyAMCHQKRBYYWLOW-PBWHKABKSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-10-ynoate
CID 24800988
methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-11-trimethylsilylundeca-2,4,8-trien-10-ynoate
CID 11983945
tert-butyl-dimethyl-[(Z,3S)-oct-5-en-1-yn-3-yl]oxysilane
CID 169074612
1-O,1-O-ditert-butyl 6-O-methyl (3E,5E)-hexa-3,5-diene-1,1,6-tricarboxylate
CID 23557315
methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
CID 10645825
methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 11259620
methyl (2E,4S,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate
CID 102043881
methyl (E,4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pent-2-enoate
CID 102382081
(2E,4E,7S)-7-[tert-butyl(diphenyl)silyl]oxynona-2,4-dien-8-yn-1-ol
CID 99772953
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-5-(3,5-dimethylphenyl)pent-2-enoate
CID 58567257
tert-butyl-[(3S)-6-chlorohex-1-yn-3-yl]oxy-dimethylsilane
CID 71503804
methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 14379848

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxynona-2,4-dien-8-ynoate?
The IUPAC name of methyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxynona-2,4-dien-8-ynoate (CID 138968407) is methyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxynona-2,4-dien-8-ynoate.
What is the SMILES notation for methyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxynona-2,4-dien-8-ynoate?
The canonical SMILES for methyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxynona-2,4-dien-8-ynoate is C#C[C@H](C/C=C/C=C\C(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxynona-2,4-dien-8-ynoate?
The InChIKey is AMCHQKRBYYWLOW-PBWHKABKSA-N. The full InChI is InChI=1S/C16H26O3Si/c1-8-14(19-20(6,7)16(2,3)4)12-10-9-11-13-15(17)18-5/h1,9-11,13-14H,12H2,2-7H3/b10-9+,13-11-/t14-/m1/s1.
What are the key properties of methyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxynona-2,4-dien-8-ynoate?
methyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxynona-2,4-dien-8-ynoate has a molecular weight of 294.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxynona-2,4-dien-8-ynoate is sourced from PubChem (CID 138968407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).