methyl (6Z,8E,10E,12R)-5,7,12-trimethyl-15-trimethylsilylpentadeca-6,8,10-trien-14-ynoate

C22H36O2Si — CID 58461673

IUPACmethyl (6Z,8E,10E,12R)-5,7,12-trimethyl-15-trimethylsilylpentadeca-6,8,10-trien-14-ynoate
SMILESCOC(=O)CCCC(C)/C=C(C)\C=C\C=C\[C@H](C)CC#C[Si](C)(C)C
InChIInChI=1S/C22H36O2Si/c1-19(15-11-17-25(5,6)7)12-8-9-13-20(2)18-21(3)14-10-16-22(23)24-4/h8-9,12-13,18-19,21H,10,14-16H2,1-7H3/b12-8+,13-9+,20-18-/t19-,21?/m0/s1
InChIKeyLMLKNHPWGADTDN-KOHKPKDLSA-N
MW360.61 g/mol
LogP5.93
Rot. Bonds9

About methyl (6Z,8E,10E,12R)-5,7,12-trimethyl-15-trimethylsilylpentadeca-6,8,10-trien-14-ynoate

methyl (6Z,8E,10E,12R)-5,7,12-trimethyl-15-trimethylsilylpentadeca-6,8,10-trien-14-ynoate (PubChem CID 58461673) has the molecular formula C22H36O2Si and a molecular weight of 360.61 g/mol. Its IUPAC name is methyl (6Z,8E,10E,12R)-5,7,12-trimethyl-15-trimethylsilylpentadeca-6,8,10-trien-14-ynoate.

Molecular Properties

Compound Namemethyl (6Z,8E,10E,12R)-5,7,12-trimethyl-15-trimethylsilylpentadeca-6,8,10-trien-14-ynoate
PubChem CID58461673
Molecular FormulaC22H36O2Si
Molecular Weight360.61 g/mol
Exact Mass360.25
IUPAC Namemethyl (6Z,8E,10E,12R)-5,7,12-trimethyl-15-trimethylsilylpentadeca-6,8,10-trien-14-ynoate
SMILESCOC(=O)CCCC(C)/C=C(C)\C=C\C=C\[C@H](C)CC#C[Si](C)(C)C
InChIInChI=1S/C22H36O2Si/c1-19(15-11-17-25(5,6)7)12-8-9-13-20(2)18-21(3)14-10-16-22(23)24-4/h8-9,12-13,18-19,21H,10,14-16H2,1-7H3/b12-8+,13-9+,20-18-/t19-,21?/m0/s1
InChIKeyLMLKNHPWGADTDN-KOHKPKDLSA-N
XLogP5.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6Z,8E,10E,12R)-5,7,12-trimethyl-15-trimethylsilylpentadeca-6,8,10-trien-14-ynoate?
The IUPAC name of methyl (6Z,8E,10E,12R)-5,7,12-trimethyl-15-trimethylsilylpentadeca-6,8,10-trien-14-ynoate (CID 58461673) is methyl (6Z,8E,10E,12R)-5,7,12-trimethyl-15-trimethylsilylpentadeca-6,8,10-trien-14-ynoate.
What is the SMILES notation for methyl (6Z,8E,10E,12R)-5,7,12-trimethyl-15-trimethylsilylpentadeca-6,8,10-trien-14-ynoate?
The canonical SMILES for methyl (6Z,8E,10E,12R)-5,7,12-trimethyl-15-trimethylsilylpentadeca-6,8,10-trien-14-ynoate is COC(=O)CCCC(C)/C=C(C)\C=C\C=C\[C@H](C)CC#C[Si](C)(C)C.
What is the InChIKey of methyl (6Z,8E,10E,12R)-5,7,12-trimethyl-15-trimethylsilylpentadeca-6,8,10-trien-14-ynoate?
The InChIKey is LMLKNHPWGADTDN-KOHKPKDLSA-N. The full InChI is InChI=1S/C22H36O2Si/c1-19(15-11-17-25(5,6)7)12-8-9-13-20(2)18-21(3)14-10-16-22(23)24-4/h8-9,12-13,18-19,21H,10,14-16H2,1-7H3/b12-8+,13-9+,20-18-/t19-,21?/m0/s1.
What are the key properties of methyl (6Z,8E,10E,12R)-5,7,12-trimethyl-15-trimethylsilylpentadeca-6,8,10-trien-14-ynoate?
methyl (6Z,8E,10E,12R)-5,7,12-trimethyl-15-trimethylsilylpentadeca-6,8,10-trien-14-ynoate has a molecular weight of 360.61 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6Z,8E,10E,12R)-5,7,12-trimethyl-15-trimethylsilylpentadeca-6,8,10-trien-14-ynoate is sourced from PubChem (CID 58461673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).