methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-10-ynoate

C18H28O3Si — CID 24800988

IUPACmethyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-10-ynoate
SMILESC#C/C=C/[C@H](C/C=C/C=C\C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H28O3Si/c1-8-9-13-16(21-22(6,7)18(2,3)4)14-11-10-12-15-17(19)20-5/h1,9-13,15-16H,14H2,2-7H3/b11-10+,13-9+,15-12-/t16-/m1/s1
InChIKeyKTEFUBUCNCCWRK-FPFHKOOPSA-N
MW320.51 g/mol
LogP4.24
Rot. Bonds7

About methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-10-ynoate

methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-10-ynoate (PubChem CID 24800988) has the molecular formula C18H28O3Si and a molecular weight of 320.51 g/mol. Its IUPAC name is methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-10-ynoate.

Molecular Properties

Compound Namemethyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-10-ynoate
PubChem CID24800988
Molecular FormulaC18H28O3Si
Molecular Weight320.51 g/mol
Exact Mass320.18
IUPAC Namemethyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-10-ynoate
SMILESC#C/C=C/[C@H](C/C=C/C=C\C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H28O3Si/c1-8-9-13-16(21-22(6,7)18(2,3)4)14-11-10-12-15-17(19)20-5/h1,9-13,15-16H,14H2,2-7H3/b11-10+,13-9+,15-12-/t16-/m1/s1
InChIKeyKTEFUBUCNCCWRK-FPFHKOOPSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 54.24
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'}

Analyze methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-10-ynoate with MolForge

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Related Compounds

methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-11-trimethylsilylundeca-2,4,8-trien-10-ynoate
CID 11983945
methyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxynona-2,4-dien-8-ynoate
CID 138968407
methyl (E,4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pent-2-enoate
CID 102382081
1-O,1-O-ditert-butyl 6-O-methyl (3E,5E)-hexa-3,5-diene-1,1,6-tricarboxylate
CID 23557315
methyl (2E,4S,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-12-phenylmethoxydodeca-2,6-dien-10-ynoate
CID 101161578
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 (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate
CID 102461121
methyl (2E,4S,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate
CID 102043881
carbon monoxide;iron;methyl (2E,4E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-12-(1-ethoxyethoxy)dodeca-2,4,9-trienoate
CID 10918792
methyl (Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 11226527
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,8E)-7-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-10-ynoate?
The IUPAC name of methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-10-ynoate (CID 24800988) is methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-10-ynoate.
What is the SMILES notation for methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-10-ynoate?
The canonical SMILES for methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-10-ynoate is C#C/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,8E)-7-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-10-ynoate?
The InChIKey is KTEFUBUCNCCWRK-FPFHKOOPSA-N. The full InChI is InChI=1S/C18H28O3Si/c1-8-9-13-16(21-22(6,7)18(2,3)4)14-11-10-12-15-17(19)20-5/h1,9-13,15-16H,14H2,2-7H3/b11-10+,13-9+,15-12-/t16-/m1/s1.
What are the key properties of methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-10-ynoate?
methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-10-ynoate has a molecular weight of 320.51 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-10-ynoate is sourced from PubChem (CID 24800988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).