methyl (2S,5E)-6,10-dimethyl-2-(2-trimethylsilylethoxymethyl)undeca-5,9-dienoate

C20H38O3Si — CID 102305563

IUPACmethyl (2S,5E)-6,10-dimethyl-2-(2-trimethylsilylethoxymethyl)undeca-5,9-dienoate
SMILESCOC(=O)[C@@H](CC/C=C(\C)CCC=C(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C20H38O3Si/c1-17(2)10-8-11-18(3)12-9-13-19(20(21)22-4)16-23-14-15-24(5,6)7/h10,12,19H,8-9,11,13-16H2,1-7H3/b18-12+/t19-/m0/s1
InChIKeySMLDIBBHFKDBCC-GQEMFKIVSA-N
MW354.61 g/mol
LogP5.60
Rot. Bonds12

About methyl (2S,5E)-6,10-dimethyl-2-(2-trimethylsilylethoxymethyl)undeca-5,9-dienoate

methyl (2S,5E)-6,10-dimethyl-2-(2-trimethylsilylethoxymethyl)undeca-5,9-dienoate (PubChem CID 102305563) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is methyl (2S,5E)-6,10-dimethyl-2-(2-trimethylsilylethoxymethyl)undeca-5,9-dienoate.

Molecular Properties

Compound Namemethyl (2S,5E)-6,10-dimethyl-2-(2-trimethylsilylethoxymethyl)undeca-5,9-dienoate
PubChem CID102305563
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Namemethyl (2S,5E)-6,10-dimethyl-2-(2-trimethylsilylethoxymethyl)undeca-5,9-dienoate
SMILESCOC(=O)[C@@H](CC/C=C(\C)CCC=C(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C20H38O3Si/c1-17(2)10-8-11-18(3)12-9-13-19(20(21)22-4)16-23-14-15-24(5,6)7/h10,12,19H,8-9,11,13-16H2,1-7H3/b18-12+/t19-/m0/s1
InChIKeySMLDIBBHFKDBCC-GQEMFKIVSA-N
XLogP5.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate
CID 131668139
ethyl (E)-3,7-dimethyl-8-trimethylsilyloct-6-enoate
CID 11231042
tert-butyl (Z,2R,3R,4S)-6-iodo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhept-5-enoate
CID 42600669
Ethyl 3,7-dimethyl-8-trimethylsilyloct-6-enoate
CID 72761153
ethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate
CID 125295114
Ethyl 3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)oct-6-enoate
CID 164665760
5-Heptenoic acid, 6-methyl-2-(1,1,1-trimethylsilyl)-, ethyl ester
CID 543913
dimethyl 2-[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-enyl]propanedioate
CID 14021593
5-(1,1,3,3,3-Pentamethyl-disiloxanyl)-pentanoic Acid 3,7-dimethyl-oct-6-enyl Ester
CID 54447955
Dimethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-enyl]propanedioate
CID 57130810
Methyl 2-[butyl(dimethyl)silyl]peroxycarbonyl-5-methyloct-5-enoate
CID 88652840
Diethyl 2-(5-methyl-4-propan-2-ylhex-3-enyl)propanedioate
CID 140075391

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5E)-6,10-dimethyl-2-(2-trimethylsilylethoxymethyl)undeca-5,9-dienoate?
The IUPAC name of methyl (2S,5E)-6,10-dimethyl-2-(2-trimethylsilylethoxymethyl)undeca-5,9-dienoate (CID 102305563) is methyl (2S,5E)-6,10-dimethyl-2-(2-trimethylsilylethoxymethyl)undeca-5,9-dienoate.
What is the SMILES notation for methyl (2S,5E)-6,10-dimethyl-2-(2-trimethylsilylethoxymethyl)undeca-5,9-dienoate?
The canonical SMILES for methyl (2S,5E)-6,10-dimethyl-2-(2-trimethylsilylethoxymethyl)undeca-5,9-dienoate is COC(=O)[C@@H](CC/C=C(\C)CCC=C(C)C)COCC[Si](C)(C)C.
What is the InChIKey of methyl (2S,5E)-6,10-dimethyl-2-(2-trimethylsilylethoxymethyl)undeca-5,9-dienoate?
The InChIKey is SMLDIBBHFKDBCC-GQEMFKIVSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-17(2)10-8-11-18(3)12-9-13-19(20(21)22-4)16-23-14-15-24(5,6)7/h10,12,19H,8-9,11,13-16H2,1-7H3/b18-12+/t19-/m0/s1.
What are the key properties of methyl (2S,5E)-6,10-dimethyl-2-(2-trimethylsilylethoxymethyl)undeca-5,9-dienoate?
methyl (2S,5E)-6,10-dimethyl-2-(2-trimethylsilylethoxymethyl)undeca-5,9-dienoate has a molecular weight of 354.61 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5E)-6,10-dimethyl-2-(2-trimethylsilylethoxymethyl)undeca-5,9-dienoate is sourced from PubChem (CID 102305563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).