methyl (5S,6Z,8E)-5-[tert-butyl(dimethyl)silyl]oxy-11-(2-octyl-1,3-dioxolan-2-yl)undeca-6,8-dienoate

C29H54O5Si — CID 10625540

IUPACmethyl (5S,6Z,8E)-5-[tert-butyl(dimethyl)silyl]oxy-11-(2-octyl-1,3-dioxolan-2-yl)undeca-6,8-dienoate
SMILESCCCCCCCCC1(CC/C=C/C=C\[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)OCCO1
InChIInChI=1S/C29H54O5Si/c1-8-9-10-11-13-16-22-29(32-24-25-33-29)23-17-14-12-15-19-26(20-18-21-27(30)31-5)34-35(6,7)28(2,3)4/h12,14-15,19,26H,8-11,13,16-18,20-25H2,1-7H3/b14-12+,19-15-/t26-/m1/s1
InChIKeyARBXOENNFSERDN-GPUTXQHMSA-N
MW510.83 g/mol
LogP8.11
Rot. Bonds18

About methyl (5S,6Z,8E)-5-[tert-butyl(dimethyl)silyl]oxy-11-(2-octyl-1,3-dioxolan-2-yl)undeca-6,8-dienoate

methyl (5S,6Z,8E)-5-[tert-butyl(dimethyl)silyl]oxy-11-(2-octyl-1,3-dioxolan-2-yl)undeca-6,8-dienoate (PubChem CID 10625540) has the molecular formula C29H54O5Si and a molecular weight of 510.83 g/mol. Its IUPAC name is methyl (5S,6Z,8E)-5-[tert-butyl(dimethyl)silyl]oxy-11-(2-octyl-1,3-dioxolan-2-yl)undeca-6,8-dienoate.

Molecular Properties

Compound Namemethyl (5S,6Z,8E)-5-[tert-butyl(dimethyl)silyl]oxy-11-(2-octyl-1,3-dioxolan-2-yl)undeca-6,8-dienoate
PubChem CID10625540
Molecular FormulaC29H54O5Si
Molecular Weight510.83 g/mol
Exact Mass510.37
IUPAC Namemethyl (5S,6Z,8E)-5-[tert-butyl(dimethyl)silyl]oxy-11-(2-octyl-1,3-dioxolan-2-yl)undeca-6,8-dienoate
SMILESCCCCCCCCC1(CC/C=C/C=C\[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)OCCO1
InChIInChI=1S/C29H54O5Si/c1-8-9-10-11-13-16-22-29(32-24-25-33-29)23-17-14-12-15-19-26(20-18-21-27(30)31-5)34-35(6,7)28(2,3)4/h12,14-15,19,26H,8-11,13,16-18,20-25H2,1-7H3/b14-12+,19-15-/t26-/m1/s1
InChIKeyARBXOENNFSERDN-GPUTXQHMSA-N
XLogP8.11
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.83
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,6Z,8E)-5-[tert-butyl(dimethyl)silyl]oxy-11-(2-octyl-1,3-dioxolan-2-yl)undeca-6,8-dienoate?
The IUPAC name of methyl (5S,6Z,8E)-5-[tert-butyl(dimethyl)silyl]oxy-11-(2-octyl-1,3-dioxolan-2-yl)undeca-6,8-dienoate (CID 10625540) is methyl (5S,6Z,8E)-5-[tert-butyl(dimethyl)silyl]oxy-11-(2-octyl-1,3-dioxolan-2-yl)undeca-6,8-dienoate.
What is the SMILES notation for methyl (5S,6Z,8E)-5-[tert-butyl(dimethyl)silyl]oxy-11-(2-octyl-1,3-dioxolan-2-yl)undeca-6,8-dienoate?
The canonical SMILES for methyl (5S,6Z,8E)-5-[tert-butyl(dimethyl)silyl]oxy-11-(2-octyl-1,3-dioxolan-2-yl)undeca-6,8-dienoate is CCCCCCCCC1(CC/C=C/C=C\[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)OCCO1.
What is the InChIKey of methyl (5S,6Z,8E)-5-[tert-butyl(dimethyl)silyl]oxy-11-(2-octyl-1,3-dioxolan-2-yl)undeca-6,8-dienoate?
The InChIKey is ARBXOENNFSERDN-GPUTXQHMSA-N. The full InChI is InChI=1S/C29H54O5Si/c1-8-9-10-11-13-16-22-29(32-24-25-33-29)23-17-14-12-15-19-26(20-18-21-27(30)31-5)34-35(6,7)28(2,3)4/h12,14-15,19,26H,8-11,13,16-18,20-25H2,1-7H3/b14-12+,19-15-/t26-/m1/s1.
What are the key properties of methyl (5S,6Z,8E)-5-[tert-butyl(dimethyl)silyl]oxy-11-(2-octyl-1,3-dioxolan-2-yl)undeca-6,8-dienoate?
methyl (5S,6Z,8E)-5-[tert-butyl(dimethyl)silyl]oxy-11-(2-octyl-1,3-dioxolan-2-yl)undeca-6,8-dienoate has a molecular weight of 510.83 g/mol, XLogP of 8.11, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6Z,8E)-5-[tert-butyl(dimethyl)silyl]oxy-11-(2-octyl-1,3-dioxolan-2-yl)undeca-6,8-dienoate is sourced from PubChem (CID 10625540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).