3-[(E)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]cyclohexan-1-one

C20H38O2Si — CID 173336589

IUPAC3-[(E)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]cyclohexan-1-one
SMILESCCCCCC(/C=C(/O[SiH](C)C)C1CCCC(=O)C1)C(C)(C)C
InChIInChI=1S/C20H38O2Si/c1-7-8-9-12-17(20(2,3)4)15-19(22-23(5)6)16-11-10-13-18(21)14-16/h15-17,23H,7-14H2,1-6H3/b19-15+
InChIKeyDTGDPXHCBCTOJM-XDJHFCHBSA-N
MW338.61 g/mol
LogP5.87
Rot. Bonds8

About 3-[(E)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]cyclohexan-1-one

3-[(E)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]cyclohexan-1-one (PubChem CID 173336589) has the molecular formula C20H38O2Si and a molecular weight of 338.61 g/mol. Its IUPAC name is 3-[(E)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[(E)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]cyclohexan-1-one
PubChem CID173336589
Molecular FormulaC20H38O2Si
Molecular Weight338.61 g/mol
Exact Mass338.26
IUPAC Name3-[(E)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]cyclohexan-1-one
SMILESCCCCCC(/C=C(/O[SiH](C)C)C1CCCC(=O)C1)C(C)(C)C
InChIInChI=1S/C20H38O2Si/c1-7-8-9-12-17(20(2,3)4)15-19(22-23(5)6)16-11-10-13-18(21)14-16/h15-17,23H,7-14H2,1-6H3/b19-15+
InChIKeyDTGDPXHCBCTOJM-XDJHFCHBSA-N
XLogP5.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.61
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]cyclohexan-1-one?
The IUPAC name of 3-[(E)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]cyclohexan-1-one (CID 173336589) is 3-[(E)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]cyclohexan-1-one.
What is the SMILES notation for 3-[(E)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]cyclohexan-1-one?
The canonical SMILES for 3-[(E)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]cyclohexan-1-one is CCCCCC(/C=C(/O[SiH](C)C)C1CCCC(=O)C1)C(C)(C)C.
What is the InChIKey of 3-[(E)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]cyclohexan-1-one?
The InChIKey is DTGDPXHCBCTOJM-XDJHFCHBSA-N. The full InChI is InChI=1S/C20H38O2Si/c1-7-8-9-12-17(20(2,3)4)15-19(22-23(5)6)16-11-10-13-18(21)14-16/h15-17,23H,7-14H2,1-6H3/b19-15+.
What are the key properties of 3-[(E)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]cyclohexan-1-one?
3-[(E)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]cyclohexan-1-one has a molecular weight of 338.61 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-tert-butyl-1-dimethylsilyloxyoct-1-enyl]cyclohexan-1-one is sourced from PubChem (CID 173336589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).