2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethyl-3,5-dimethylpyran-4-one

C28H36O3Si — CID 102383328

IUPAC2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethyl-3,5-dimethylpyran-4-one
SMILESCCc1oc(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(C)c(=O)c1C
InChIInChI=1S/C28H36O3Si/c1-7-25-21(2)27(29)22(3)26(31-25)19-14-20-30-32(28(4,5)6,23-15-10-8-11-16-23)24-17-12-9-13-18-24/h8-13,15-18H,7,14,19-20H2,1-6H3
InChIKeyMHEMXUZJZQZHHU-UHFFFAOYSA-N
MW448.68 g/mol
LogP5.33
Rot. Bonds8

About 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethyl-3,5-dimethylpyran-4-one

2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethyl-3,5-dimethylpyran-4-one (PubChem CID 102383328) has the molecular formula C28H36O3Si and a molecular weight of 448.68 g/mol. Its IUPAC name is 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethyl-3,5-dimethylpyran-4-one.

Molecular Properties

Compound Name2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethyl-3,5-dimethylpyran-4-one
PubChem CID102383328
Molecular FormulaC28H36O3Si
Molecular Weight448.68 g/mol
Exact Mass448.24
IUPAC Name2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethyl-3,5-dimethylpyran-4-one
SMILESCCc1oc(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(C)c(=O)c1C
InChIInChI=1S/C28H36O3Si/c1-7-25-21(2)27(29)22(3)26(31-25)19-14-20-30-32(28(4,5)6,23-15-10-8-11-16-23)24-17-12-9-13-18-24/h8-13,15-18H,7,14,19-20H2,1-6H3
InChIKeyMHEMXUZJZQZHHU-UHFFFAOYSA-N
XLogP5.33
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.68
LogP ≤ 55.33
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'}

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Related Compounds

tert-butyl-[3-(5-heptylfuran-2-yl)propoxy]-diphenylsilane
CID 140893830
tert-butyl-[(E)-heptadec-4-enoxy]-diphenylsilane
CID 11123858
12-[tert-butyl(diphenyl)silyl]oxydodecan-1-ol
CID 11015684
tert-butyl-(10-iododecoxy)-diphenylsilane
CID 10994946
tert-butyl-(5-iodopentoxy)-diphenylsilane
CID 10003991
8-bromooctoxy-tert-butyl-diphenylsilane
CID 22444390
4-[5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]furan-2-yl]butyl acetate
CID 16663523
3-bromopropoxy-tert-butyl-diphenylsilane
CID 11245865
7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptan-2-ol
CID 102173958
tert-butyl-[(E)-dec-5-enoxy]-diphenylsilane
CID 11188599
3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol;propane-1,3-diol
CID 161331009
tert-butyl-heptatriaconta-23,26-dienoxy-diphenylsilane
CID 69009078

Frequently Asked Questions

What is the IUPAC name of 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethyl-3,5-dimethylpyran-4-one?
The IUPAC name of 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethyl-3,5-dimethylpyran-4-one (CID 102383328) is 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethyl-3,5-dimethylpyran-4-one.
What is the SMILES notation for 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethyl-3,5-dimethylpyran-4-one?
The canonical SMILES for 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethyl-3,5-dimethylpyran-4-one is CCc1oc(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(C)c(=O)c1C.
What is the InChIKey of 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethyl-3,5-dimethylpyran-4-one?
The InChIKey is MHEMXUZJZQZHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O3Si/c1-7-25-21(2)27(29)22(3)26(31-25)19-14-20-30-32(28(4,5)6,23-15-10-8-11-16-23)24-17-12-9-13-18-24/h8-13,15-18H,7,14,19-20H2,1-6H3.
What are the key properties of 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethyl-3,5-dimethylpyran-4-one?
2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethyl-3,5-dimethylpyran-4-one has a molecular weight of 448.68 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethyl-3,5-dimethylpyran-4-one is sourced from PubChem (CID 102383328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).