3-but-3-enyl-2-hex-1-ynyl-4-methyl-4-trimethylsilyloxycyclobut-2-en-1-one

C18H28O2Si — CID 10662327

IUPAC3-but-3-enyl-2-hex-1-ynyl-4-methyl-4-trimethylsilyloxycyclobut-2-en-1-one
SMILESC=CCCC1=C(C#CCCCC)C(=O)C1(C)O[Si](C)(C)C
InChIInChI=1S/C18H28O2Si/c1-7-9-11-12-13-15-16(14-10-8-2)18(3,17(15)19)20-21(4,5)6/h8H,2,7,9-11,14H2,1,3-6H3
InChIKeyXTDGDTUXPBESLL-UHFFFAOYSA-N
MW304.51 g/mol
LogP4.64
Rot. Bonds7

About 3-but-3-enyl-2-hex-1-ynyl-4-methyl-4-trimethylsilyloxycyclobut-2-en-1-one

3-but-3-enyl-2-hex-1-ynyl-4-methyl-4-trimethylsilyloxycyclobut-2-en-1-one (PubChem CID 10662327) has the molecular formula C18H28O2Si and a molecular weight of 304.51 g/mol. Its IUPAC name is 3-but-3-enyl-2-hex-1-ynyl-4-methyl-4-trimethylsilyloxycyclobut-2-en-1-one.

Molecular Properties

Compound Name3-but-3-enyl-2-hex-1-ynyl-4-methyl-4-trimethylsilyloxycyclobut-2-en-1-one
PubChem CID10662327
Molecular FormulaC18H28O2Si
Molecular Weight304.51 g/mol
Exact Mass304.19
IUPAC Name3-but-3-enyl-2-hex-1-ynyl-4-methyl-4-trimethylsilyloxycyclobut-2-en-1-one
SMILESC=CCCC1=C(C#CCCCC)C(=O)C1(C)O[Si](C)(C)C
InChIInChI=1S/C18H28O2Si/c1-7-9-11-12-13-15-16(14-10-8-2)18(3,17(15)19)20-21(4,5)6/h8H,2,7,9-11,14H2,1,3-6H3
InChIKeyXTDGDTUXPBESLL-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.51
LogP ≤ 54.64
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,5Z,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-fluorobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-13-one
CID 44331067
(5Z,9R)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-13-one
CID 44331068
(5Z)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-13-one
CID 14139850
2-Butyl-5-butylidene-2-trimethylsilyloxycyclopent-3-en-1-one
CID 67895853
2-Hex-1-ynyl-3-methyl-4-prop-2-enyl-4-trimethylsilyloxycyclobut-2-en-1-one
CID 10613493
3-But-3-enyl-2-(3-methoxyprop-1-ynyl)-4-methyl-4-trimethylsilyloxycyclobut-2-en-1-one
CID 10613623
4-[Tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-methyl-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one
CID 10637423
3-But-3-enyl-2-hex-1-ynyl-4-hydroxy-4-methylcyclobut-2-en-1-one
CID 10657225
3-But-3-enyl-4-methyl-2-(2-trimethylsilylethynyl)-4-trimethylsilyloxycyclobut-2-en-1-one
CID 10734506
3-But-3-enyl-4-hydroxy-4-methyl-2-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
CID 10753101
2-Ethenyl-3-methyl-4-(2-methylprop-2-enyl)-4-trimethylsilyloxycyclobut-2-en-1-one
CID 10753210

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-2-hex-1-ynyl-4-methyl-4-trimethylsilyloxycyclobut-2-en-1-one?
The IUPAC name of 3-but-3-enyl-2-hex-1-ynyl-4-methyl-4-trimethylsilyloxycyclobut-2-en-1-one (CID 10662327) is 3-but-3-enyl-2-hex-1-ynyl-4-methyl-4-trimethylsilyloxycyclobut-2-en-1-one.
What is the SMILES notation for 3-but-3-enyl-2-hex-1-ynyl-4-methyl-4-trimethylsilyloxycyclobut-2-en-1-one?
The canonical SMILES for 3-but-3-enyl-2-hex-1-ynyl-4-methyl-4-trimethylsilyloxycyclobut-2-en-1-one is C=CCCC1=C(C#CCCCC)C(=O)C1(C)O[Si](C)(C)C.
What is the InChIKey of 3-but-3-enyl-2-hex-1-ynyl-4-methyl-4-trimethylsilyloxycyclobut-2-en-1-one?
The InChIKey is XTDGDTUXPBESLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2Si/c1-7-9-11-12-13-15-16(14-10-8-2)18(3,17(15)19)20-21(4,5)6/h8H,2,7,9-11,14H2,1,3-6H3.
What are the key properties of 3-but-3-enyl-2-hex-1-ynyl-4-methyl-4-trimethylsilyloxycyclobut-2-en-1-one?
3-but-3-enyl-2-hex-1-ynyl-4-methyl-4-trimethylsilyloxycyclobut-2-en-1-one has a molecular weight of 304.51 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-2-hex-1-ynyl-4-methyl-4-trimethylsilyloxycyclobut-2-en-1-one is sourced from PubChem (CID 10662327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).