(E)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)pentadec-4-en-3-one

C28H48O3Si — CID 101376484

IUPAC(E)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)pentadec-4-en-3-one
SMILESCCCCCCCCCC/C=C/C(=O)CC(O[Si](C)(C)C(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C28H48O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-25(29)23-27(31-32(6,7)28(2,3)4)24-19-21-26(30-5)22-20-24/h17-22,27H,8-16,23H2,1-7H3/b18-17+
InChIKeyDSHMLEFCAMQOQE-ISLYRVAYSA-N
MW460.78 g/mol
LogP8.80
Rot. Bonds16

About (E)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)pentadec-4-en-3-one

(E)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)pentadec-4-en-3-one (PubChem CID 101376484) has the molecular formula C28H48O3Si and a molecular weight of 460.78 g/mol. Its IUPAC name is (E)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)pentadec-4-en-3-one.

Molecular Properties

Compound Name(E)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)pentadec-4-en-3-one
PubChem CID101376484
Molecular FormulaC28H48O3Si
Molecular Weight460.78 g/mol
Exact Mass460.34
IUPAC Name(E)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)pentadec-4-en-3-one
SMILESCCCCCCCCCC/C=C/C(=O)CC(O[Si](C)(C)C(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C28H48O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-25(29)23-27(31-32(6,7)28(2,3)4)24-19-21-26(30-5)22-20-24/h17-22,27H,8-16,23H2,1-7H3/b18-17+
InChIKeyDSHMLEFCAMQOQE-ISLYRVAYSA-N
XLogP8.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.78
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)pentadec-4-en-3-one?
The IUPAC name of (E)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)pentadec-4-en-3-one (CID 101376484) is (E)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)pentadec-4-en-3-one.
What is the SMILES notation for (E)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)pentadec-4-en-3-one?
The canonical SMILES for (E)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)pentadec-4-en-3-one is CCCCCCCCCC/C=C/C(=O)CC(O[Si](C)(C)C(C)(C)C)c1ccc(OC)cc1.
What is the InChIKey of (E)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)pentadec-4-en-3-one?
The InChIKey is DSHMLEFCAMQOQE-ISLYRVAYSA-N. The full InChI is InChI=1S/C28H48O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-25(29)23-27(31-32(6,7)28(2,3)4)24-19-21-26(30-5)22-20-24/h17-22,27H,8-16,23H2,1-7H3/b18-17+.
What are the key properties of (E)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)pentadec-4-en-3-one?
(E)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)pentadec-4-en-3-one has a molecular weight of 460.78 g/mol, XLogP of 8.80, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)pentadec-4-en-3-one is sourced from PubChem (CID 101376484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).