3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]cyclohexan-1-one

C25H40O2Si — CID 10525057

IUPAC3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)OC(/C=C/C1CCCC(=O)C1)CCCCc1ccccc1
InChIInChI=1S/C25H40O2Si/c1-25(2,3)28(4,5)27-24(19-18-22-15-11-16-23(26)20-22)17-10-9-14-21-12-7-6-8-13-21/h6-8,12-13,18-19,22,24H,9-11,14-17,20H2,1-5H3/b19-18+
InChIKeyHKXBRWQTGXOMTR-VHEBQXMUSA-N
MW400.68 g/mol
LogP7.11
Rot. Bonds9

About 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]cyclohexan-1-one

3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]cyclohexan-1-one (PubChem CID 10525057) has the molecular formula C25H40O2Si and a molecular weight of 400.68 g/mol. Its IUPAC name is 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]cyclohexan-1-one
PubChem CID10525057
Molecular FormulaC25H40O2Si
Molecular Weight400.68 g/mol
Exact Mass400.28
IUPAC Name3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)OC(/C=C/C1CCCC(=O)C1)CCCCc1ccccc1
InChIInChI=1S/C25H40O2Si/c1-25(2,3)28(4,5)27-24(19-18-22-15-11-16-23(26)20-22)17-10-9-14-21-12-7-6-8-13-21/h6-8,12-13,18-19,22,24H,9-11,14-17,20H2,1-5H3/b19-18+
InChIKeyHKXBRWQTGXOMTR-VHEBQXMUSA-N
XLogP7.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.68
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]cyclohexan-1-one?
The IUPAC name of 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]cyclohexan-1-one (CID 10525057) is 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]cyclohexan-1-one.
What is the SMILES notation for 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]cyclohexan-1-one?
The canonical SMILES for 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]cyclohexan-1-one is CC(C)(C)[Si](C)(C)OC(/C=C/C1CCCC(=O)C1)CCCCc1ccccc1.
What is the InChIKey of 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]cyclohexan-1-one?
The InChIKey is HKXBRWQTGXOMTR-VHEBQXMUSA-N. The full InChI is InChI=1S/C25H40O2Si/c1-25(2,3)28(4,5)27-24(19-18-22-15-11-16-23(26)20-22)17-10-9-14-21-12-7-6-8-13-21/h6-8,12-13,18-19,22,24H,9-11,14-17,20H2,1-5H3/b19-18+.
What are the key properties of 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]cyclohexan-1-one?
3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]cyclohexan-1-one has a molecular weight of 400.68 g/mol, XLogP of 7.11, 9 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(dimethyl)silyl]oxy-7-phenylhept-1-enyl]cyclohexan-1-one is sourced from PubChem (CID 10525057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).