6-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylpyran-2-one

C19H34O3Si — CID 164685593

IUPAC6-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylpyran-2-one
SMILESCc1c(CCCO[Si](C)(C)C(C)(C)C)cc(C(C)(C)C)oc1=O
InChIInChI=1S/C19H34O3Si/c1-14-15(13-16(18(2,3)4)22-17(14)20)11-10-12-21-23(8,9)19(5,6)7/h13H,10-12H2,1-9H3
InChIKeyCWZIZFFOTCFWDE-UHFFFAOYSA-N
MW338.56 g/mol
LogP5.20
Rot. Bonds5

About 6-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylpyran-2-one

6-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylpyran-2-one (PubChem CID 164685593) has the molecular formula C19H34O3Si and a molecular weight of 338.56 g/mol. Its IUPAC name is 6-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylpyran-2-one.

Molecular Properties

Compound Name6-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylpyran-2-one
PubChem CID164685593
Molecular FormulaC19H34O3Si
Molecular Weight338.56 g/mol
Exact Mass338.23
IUPAC Name6-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylpyran-2-one
SMILESCc1c(CCCO[Si](C)(C)C(C)(C)C)cc(C(C)(C)C)oc1=O
InChIInChI=1S/C19H34O3Si/c1-14-15(13-16(18(2,3)4)22-17(14)20)11-10-12-21-23(8,9)19(5,6)7/h13H,10-12H2,1-9H3
InChIKeyCWZIZFFOTCFWDE-UHFFFAOYSA-N
XLogP5.20
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.56
LogP ≤ 55.20
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 (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
CID 11824407
Ethyl 2-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-6-oxopyran-3-carboxylate
CID 101231628
2-[(2S,4Z)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2,3-dihydropyran-2-yl]ethyl 2,2-dimethylpropanoate
CID 138969564
ethyl (Z)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-2-enoate
CID 154722964
ethyl 6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-4H-pyran-3-carboxylate
CID 12105307
(E)-ethyl 7-(tert-butyldimethylsiloxy)-2-methyl-2-heptenate
CID 11055704
9-[Tert-butyl(dimethyl)silyl]oxy-18-methyl-4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1,6,8,11,16,18-hexaen-5-one
CID 21959157
(3-Trimethylsilylcyclopenten-1-yl) 2-methyl-5-trimethylsilyloxypent-2-enoate
CID 67804322
4-[Tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecylpyran-2-one
CID 67808272
Tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
CID 73118126
Ethyl 7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-2-enoate
CID 85382435
6-[8-[Tert-butyl(dimethyl)silyl]oxyocta-2,4-dien-2-yl]-2,2-dimethyl-1,3-dioxin-4-one
CID 123484490

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylpyran-2-one?
The IUPAC name of 6-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylpyran-2-one (CID 164685593) is 6-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylpyran-2-one.
What is the SMILES notation for 6-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylpyran-2-one?
The canonical SMILES for 6-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylpyran-2-one is Cc1c(CCCO[Si](C)(C)C(C)(C)C)cc(C(C)(C)C)oc1=O.
What is the InChIKey of 6-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylpyran-2-one?
The InChIKey is CWZIZFFOTCFWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3Si/c1-14-15(13-16(18(2,3)4)22-17(14)20)11-10-12-21-23(8,9)19(5,6)7/h13H,10-12H2,1-9H3.
What are the key properties of 6-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylpyran-2-one?
6-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylpyran-2-one has a molecular weight of 338.56 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylpyran-2-one is sourced from PubChem (CID 164685593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).