tert-butyl-[(1S,2S)-1-cyclohex-2-en-1-yloxy-2-iododecoxy]-dimethylsilane

C22H43IO2Si — CID 10601271

IUPACtert-butyl-[(1S,2S)-1-cyclohex-2-en-1-yloxy-2-iododecoxy]-dimethylsilane
SMILESCCCCCCCC[C@H](I)[C@@H](OC1C=CCCC1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H43IO2Si/c1-7-8-9-10-11-15-18-20(23)21(24-19-16-13-12-14-17-19)25-26(5,6)22(2,3)4/h13,16,19-21H,7-12,14-15,17-18H2,1-6H3/t19?,20-,21-/m0/s1
InChIKeyLZONMLMFCRJPRY-AKQSQHNNSA-N
MW494.57 g/mol
LogP8.01
Rot. Bonds12

About tert-butyl-[(1S,2S)-1-cyclohex-2-en-1-yloxy-2-iododecoxy]-dimethylsilane

tert-butyl-[(1S,2S)-1-cyclohex-2-en-1-yloxy-2-iododecoxy]-dimethylsilane (PubChem CID 10601271) has the molecular formula C22H43IO2Si and a molecular weight of 494.57 g/mol. Its IUPAC name is tert-butyl-[(1S,2S)-1-cyclohex-2-en-1-yloxy-2-iododecoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,2S)-1-cyclohex-2-en-1-yloxy-2-iododecoxy]-dimethylsilane
PubChem CID10601271
Molecular FormulaC22H43IO2Si
Molecular Weight494.57 g/mol
Exact Mass494.21
IUPAC Nametert-butyl-[(1S,2S)-1-cyclohex-2-en-1-yloxy-2-iododecoxy]-dimethylsilane
SMILESCCCCCCCC[C@H](I)[C@@H](OC1C=CCCC1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H43IO2Si/c1-7-8-9-10-11-15-18-20(23)21(24-19-16-13-12-14-17-19)25-26(5,6)22(2,3)4/h13,16,19-21H,7-12,14-15,17-18H2,1-6H3/t19?,20-,21-/m0/s1
InChIKeyLZONMLMFCRJPRY-AKQSQHNNSA-N
XLogP8.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[(1S,2R)-1-[(E)-hex-2-enoxy]-2-iododecoxy]-dimethylsilane
CID 10577214
tert-butyl-[(1S,2S)-1-[(E)-hex-2-enoxy]-2-iododecoxy]-dimethylsilane
CID 10743863
tert-butyl-[2-iodo-1-[(E)-undec-2-en-4-yl]oxyethoxy]-dimethylsilane
CID 10789888
tert-butyl-[1-[(E)-hex-2-enoxy]-2-iododecoxy]-dimethylsilane
CID 15213976
Tert-butyl-(1-cyclohex-2-en-1-yloxy-2-iododecoxy)-dimethylsilane
CID 85201151
tert-butyl-[2-iodo-1-[(E)-undec-2-en-4-yl]oxydecoxy]-dimethylsilane
CID 134879163
trimethyl-[(2-pentyl-3,6-dihydro-2H-pyran-6-yl)oxy]silane
CID 139660799
tert-butyl-[(1S,2S)-2-iodo-1-[(E)-undec-2-en-4-yl]oxydecoxy]-dimethylsilane
CID 10674515
tert-butyl-[(E,3S)-1-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]oct-1-en-3-yl]oxy-dimethylsilane
CID 11158058
tert-butyl-[(1S)-2-iodo-1-[(E)-undec-2-en-4-yl]oxyethoxy]-dimethylsilane
CID 15213974
2-[[(E,7R)-1-iodotridec-5-en-7-yl]oxymethoxy]ethyl-trimethylsilane
CID 24851247
trimethyl-[2-[[(5E,7R)-trideca-1,5-dien-7-yl]oxymethoxy]ethyl]silane
CID 24851251

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2S)-1-cyclohex-2-en-1-yloxy-2-iododecoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,2S)-1-cyclohex-2-en-1-yloxy-2-iododecoxy]-dimethylsilane (CID 10601271) is tert-butyl-[(1S,2S)-1-cyclohex-2-en-1-yloxy-2-iododecoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,2S)-1-cyclohex-2-en-1-yloxy-2-iododecoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,2S)-1-cyclohex-2-en-1-yloxy-2-iododecoxy]-dimethylsilane is CCCCCCCC[C@H](I)[C@@H](OC1C=CCCC1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S,2S)-1-cyclohex-2-en-1-yloxy-2-iododecoxy]-dimethylsilane?
The InChIKey is LZONMLMFCRJPRY-AKQSQHNNSA-N. The full InChI is InChI=1S/C22H43IO2Si/c1-7-8-9-10-11-15-18-20(23)21(24-19-16-13-12-14-17-19)25-26(5,6)22(2,3)4/h13,16,19-21H,7-12,14-15,17-18H2,1-6H3/t19?,20-,21-/m0/s1.
What are the key properties of tert-butyl-[(1S,2S)-1-cyclohex-2-en-1-yloxy-2-iododecoxy]-dimethylsilane?
tert-butyl-[(1S,2S)-1-cyclohex-2-en-1-yloxy-2-iododecoxy]-dimethylsilane has a molecular weight of 494.57 g/mol, XLogP of 8.01, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2S)-1-cyclohex-2-en-1-yloxy-2-iododecoxy]-dimethylsilane is sourced from PubChem (CID 10601271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).