2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one

C18H32O3Si — CID 44817643

IUPAC2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one
SMILESC=CCC1=C(C)C(=O)OC1CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O3Si/c1-8-11-15-14(2)17(19)21-16(15)12-9-10-13-20-22(6,7)18(3,4)5/h8,16H,1,9-13H2,2-7H3
InChIKeyXHKLPGVKTWCFBE-UHFFFAOYSA-N
MW324.54 g/mol
LogP5.00
Rot. Bonds8

About 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one

2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one (PubChem CID 44817643) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one.

Molecular Properties

Compound Name2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one
PubChem CID44817643
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Name2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one
SMILESC=CCC1=C(C)C(=O)OC1CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O3Si/c1-8-11-15-14(2)17(19)21-16(15)12-9-10-13-20-22(6,7)18(3,4)5/h8,16H,1,9-13H2,2-7H3
InChIKeyXHKLPGVKTWCFBE-UHFFFAOYSA-N
XLogP5.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 55.00
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-tert-Butyl 11-(tert-butyldimethylsilyloxy)-2-undecenoate
CID 24859311
methyl (E)-11-[tert-butyl(dimethyl)silyl]oxy-2-methylundec-2-enoate
CID 11772258
(2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynon-8-enyl]-2-methyl-2H-furan-5-one
CID 24808910
[(2E,3S,5S)-3-acetyloxy-10-methyl-6-methylidene-2-(2-oxoethylidene)-5-triethylsilyloxyundec-9-en-7-ynyl] acetate
CID 25208644
methyl (E)-3-propyl-4-triethylsilyloxydec-2-enoate
CID 71486540
methyl (Z)-11-[tert-butyl(dimethyl)silyl]oxy-2-methylundec-2-enoate
CID 101049472
Methyl (2e,5s)-5-{[t-butyl(dimethyl)silyl]-oxy}hexadec-2-enoate
CID 129759001
methyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-2-enoate
CID 134846818
ethyl 2-[(E)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentene-1-carboxylate
CID 134983708
ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxydodec-2-enoate
CID 135009693
ethyl (5R)-5-[tert-butyl(dimethyl)silyl]oxydodec-2-enoate
CID 135009694
(S)-6-(4-((tert-butyldimethylsilyl)oxy)butyl)-5,6-dihydro-2H-pyran-2-one
CID 145865226

Frequently Asked Questions

What is the IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one?
The IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one (CID 44817643) is 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one.
What is the SMILES notation for 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one?
The canonical SMILES for 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one is C=CCC1=C(C)C(=O)OC1CCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one?
The InChIKey is XHKLPGVKTWCFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-8-11-15-14(2)17(19)21-16(15)12-9-10-13-20-22(6,7)18(3,4)5/h8,16H,1,9-13H2,2-7H3.
What are the key properties of 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one?
2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one has a molecular weight of 324.54 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one is sourced from PubChem (CID 44817643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).