2-[(7S)-7-hexyl-2,3,4,7-tetrahydrooxepin-2-yl]ethynyl-trimethylsilane

C17H30OSi — CID 135022516

IUPAC2-[(7S)-7-hexyl-2,3,4,7-tetrahydrooxepin-2-yl]ethynyl-trimethylsilane
SMILESCCCCCC[C@H]1C=CCCC(C#C[Si](C)(C)C)O1
InChIInChI=1S/C17H30OSi/c1-5-6-7-8-11-16-12-9-10-13-17(18-16)14-15-19(2,3)4/h9,12,16-17H,5-8,10-11,13H2,1-4H3/t16-,17?/m0/s1
InChIKeyAWFRBIURVJIBSR-BHWOMJMDSA-N
MW278.51 g/mol
LogP4.94
Rot. Bonds5

About 2-[(7S)-7-hexyl-2,3,4,7-tetrahydrooxepin-2-yl]ethynyl-trimethylsilane

2-[(7S)-7-hexyl-2,3,4,7-tetrahydrooxepin-2-yl]ethynyl-trimethylsilane (PubChem CID 135022516) has the molecular formula C17H30OSi and a molecular weight of 278.51 g/mol. Its IUPAC name is 2-[(7S)-7-hexyl-2,3,4,7-tetrahydrooxepin-2-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[(7S)-7-hexyl-2,3,4,7-tetrahydrooxepin-2-yl]ethynyl-trimethylsilane
PubChem CID135022516
Molecular FormulaC17H30OSi
Molecular Weight278.51 g/mol
Exact Mass278.21
IUPAC Name2-[(7S)-7-hexyl-2,3,4,7-tetrahydrooxepin-2-yl]ethynyl-trimethylsilane
SMILESCCCCCC[C@H]1C=CCCC(C#C[Si](C)(C)C)O1
InChIInChI=1S/C17H30OSi/c1-5-6-7-8-11-16-12-9-10-13-17(18-16)14-15-19(2,3)4/h9,12,16-17H,5-8,10-11,13H2,1-4H3/t16-,17?/m0/s1
InChIKeyAWFRBIURVJIBSR-BHWOMJMDSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.51
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-methylidene-5-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]pentyl]silane
CID 11653175
(2R,6Z,8S)-2-ethyl-8-hexyl-1-oxacyclooct-6-en-3-yne
CID 11641936
(2S,6Z,8S)-2-ethyl-8-hexyl-1-oxacyclooct-6-en-3-yne
CID 11649108
Trimethyl-(2-octyl-2,5-dihydrofuran-3-yl)silane
CID 13382784
2-[(2S,5Z,8S)-8-hexyl-3,4,7,8-tetrahydro-2H-oxocin-2-yl]ethynyl-trimethylsilane
CID 49782438
trimethyl-[[5-[(E)-oct-5-enyl]-2,5-dihydrofuran-2-yl]methyl]silane
CID 134997144
trimethyl-[3-[(3S)-non-1-en-3-yl]oxyhept-6-en-1-ynyl]silane
CID 135022785
2-[(5Z,8S)-8-hexyl-3,4,7,8-tetrahydro-2H-oxocin-2-yl]ethynyl-trimethylsilane
CID 135042235
2-[(5Z)-9-butyl-2,3,4,7,8,9-hexahydrooxonin-2-yl]ethynyl-trimethylsilane
CID 135042397
trimethyl-[2-methylidene-5-[(2R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]pentyl]silane
CID 89242414
Trimethyl[(4E)-5-(oxan-2-yl)pent-4-en-1-yn-1-yl]silane
CID 10262993
Tert-butyl-(3-cyclohept-2-en-1-yloxyprop-1-ynyl)-dimethylsilane
CID 11097440

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-7-hexyl-2,3,4,7-tetrahydrooxepin-2-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[(7S)-7-hexyl-2,3,4,7-tetrahydrooxepin-2-yl]ethynyl-trimethylsilane (CID 135022516) is 2-[(7S)-7-hexyl-2,3,4,7-tetrahydrooxepin-2-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[(7S)-7-hexyl-2,3,4,7-tetrahydrooxepin-2-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[(7S)-7-hexyl-2,3,4,7-tetrahydrooxepin-2-yl]ethynyl-trimethylsilane is CCCCCC[C@H]1C=CCCC(C#C[Si](C)(C)C)O1.
What is the InChIKey of 2-[(7S)-7-hexyl-2,3,4,7-tetrahydrooxepin-2-yl]ethynyl-trimethylsilane?
The InChIKey is AWFRBIURVJIBSR-BHWOMJMDSA-N. The full InChI is InChI=1S/C17H30OSi/c1-5-6-7-8-11-16-12-9-10-13-17(18-16)14-15-19(2,3)4/h9,12,16-17H,5-8,10-11,13H2,1-4H3/t16-,17?/m0/s1.
What are the key properties of 2-[(7S)-7-hexyl-2,3,4,7-tetrahydrooxepin-2-yl]ethynyl-trimethylsilane?
2-[(7S)-7-hexyl-2,3,4,7-tetrahydrooxepin-2-yl]ethynyl-trimethylsilane has a molecular weight of 278.51 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-7-hexyl-2,3,4,7-tetrahydrooxepin-2-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 135022516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).