tert-butyl-[(E)-5-[(1R,3R)-3-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-dimethylsilane

C42H78O2Si2 — CID 11169838

IUPACtert-butyl-[(E)-5-[(1R,3R)-3-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-dimethylsilane
SMILESC=C1CC[C@H](C/C=C(\C)CC/C=C(/CCC=C(C)C)CO[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H78O2Si2/c1-33(2)20-18-22-37(32-44-46(16,17)41(9,10)11)23-19-21-34(3)24-27-38-28-26-36(5)39(42(38,12)13)29-25-35(4)30-31-43-45(14,15)40(6,7)8/h20,23-24,30,38-39H,5,18-19,21-22,25-29,31-32H2,1-4,6-17H3/b34-24+,35-30+,37-23-/t38-,39+/m0/s1
InChIKeyDCQUZNUUHIMKCM-WAKZNCDKSA-N
MW671.26 g/mol
LogP14.15
Rot. Bonds17

About tert-butyl-[(E)-5-[(1R,3R)-3-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-dimethylsilane

tert-butyl-[(E)-5-[(1R,3R)-3-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-dimethylsilane (PubChem CID 11169838) has the molecular formula C42H78O2Si2 and a molecular weight of 671.26 g/mol. Its IUPAC name is tert-butyl-[(E)-5-[(1R,3R)-3-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E)-5-[(1R,3R)-3-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-dimethylsilane
PubChem CID11169838
Molecular FormulaC42H78O2Si2
Molecular Weight671.26 g/mol
Exact Mass670.55
IUPAC Nametert-butyl-[(E)-5-[(1R,3R)-3-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-dimethylsilane
SMILESC=C1CC[C@H](C/C=C(\C)CC/C=C(/CCC=C(C)C)CO[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H78O2Si2/c1-33(2)20-18-22-37(32-44-46(16,17)41(9,10)11)23-19-21-34(3)24-27-38-28-26-36(5)39(42(38,12)13)29-25-35(4)30-31-43-45(14,15)40(6,7)8/h20,23-24,30,38-39H,5,18-19,21-22,25-29,31-32H2,1-4,6-17H3/b34-24+,35-30+,37-23-/t38-,39+/m0/s1
InChIKeyDCQUZNUUHIMKCM-WAKZNCDKSA-N
XLogP14.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.26
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl-[(E)-5-[(1R,3R)-3-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-dimethylsilane with MolForge

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Related Compounds

tert-butyl-dimethyl-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)silane
CID 85403077
ethyl (2E,6Z,10E,14E,18E)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,10,15,19,23-pentamethyltetracosa-2,6,10,14,18,22-hexaenoate
CID 15895664
(2S)-1,1-dimethyl-3-methylidene-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexane
CID 100918373
tert-butyl-[(2E,6Z,10E)-7-[di(propan-2-yloxy)methyl]-3,11,15-trimethylhexadeca-2,6,10,14-tetraenoxy]-dimethylsilane
CID 10768316
2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde
CID 550118
tert-butyl-[(2E,6E)-8-chloro-2,6-dimethylocta-2,6-dienoxy]-dimethylsilane
CID 10979583
methyl 3-[(1R,4aR,5S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate
CID 11431500
tert-butyl-[(2E,6E)-10-(1,3-dioxolan-2-yl)-3,7,11-trimethyldodeca-2,6-dienoxy]-dimethylsilane
CID 14657946
(2Z,6Z)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dien-1-ol
CID 92530225
2-(5-formyloxy-3-methylpent-3-enyl)-6-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid
CID 72817771
7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
CID 57393597
7-[5-(3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enoxy]chromen-2-one
CID 3531875

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-5-[(1R,3R)-3-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(E)-5-[(1R,3R)-3-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-dimethylsilane (CID 11169838) is tert-butyl-[(E)-5-[(1R,3R)-3-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E)-5-[(1R,3R)-3-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(E)-5-[(1R,3R)-3-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-dimethylsilane is C=C1CC[C@H](C/C=C(\C)CC/C=C(/CCC=C(C)C)CO[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(E)-5-[(1R,3R)-3-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-dimethylsilane?
The InChIKey is DCQUZNUUHIMKCM-WAKZNCDKSA-N. The full InChI is InChI=1S/C42H78O2Si2/c1-33(2)20-18-22-37(32-44-46(16,17)41(9,10)11)23-19-21-34(3)24-27-38-28-26-36(5)39(42(38,12)13)29-25-35(4)30-31-43-45(14,15)40(6,7)8/h20,23-24,30,38-39H,5,18-19,21-22,25-29,31-32H2,1-4,6-17H3/b34-24+,35-30+,37-23-/t38-,39+/m0/s1.
What are the key properties of tert-butyl-[(E)-5-[(1R,3R)-3-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-dimethylsilane?
tert-butyl-[(E)-5-[(1R,3R)-3-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-dimethylsilane has a molecular weight of 671.26 g/mol, XLogP of 14.15, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-5-[(1R,3R)-3-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-dimethylsilane is sourced from PubChem (CID 11169838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).