2-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexane-1,3-dione

C17H30O3Si — CID 101240480

IUPAC2-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexane-1,3-dione
SMILESC=CCCC1(CO[Si](C)(C)C(C)(C)C)C(=O)CCCC1=O
InChIInChI=1S/C17H30O3Si/c1-7-8-12-17(14(18)10-9-11-15(17)19)13-20-21(5,6)16(2,3)4/h7H,1,8-13H2,2-6H3
InChIKeyFMHMBPIAEAPYBI-UHFFFAOYSA-N
MW310.51 g/mol
LogP4.28
Rot. Bonds6

About 2-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexane-1,3-dione

2-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexane-1,3-dione (PubChem CID 101240480) has the molecular formula C17H30O3Si and a molecular weight of 310.51 g/mol. Its IUPAC name is 2-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexane-1,3-dione
PubChem CID101240480
Molecular FormulaC17H30O3Si
Molecular Weight310.51 g/mol
Exact Mass310.20
IUPAC Name2-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexane-1,3-dione
SMILESC=CCCC1(CO[Si](C)(C)C(C)(C)C)C(=O)CCCC1=O
InChIInChI=1S/C17H30O3Si/c1-7-8-12-17(14(18)10-9-11-15(17)19)13-20-21(5,6)16(2,3)4/h7H,1,8-13H2,2-6H3
InChIKeyFMHMBPIAEAPYBI-UHFFFAOYSA-N
XLogP4.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-prop-2-enylcyclopentan-1-one
CID 101059159
(4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyloxetan-2-one
CID 162507915
(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3-methylcyclohexan-1-one
CID 131746606
3-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidenecyclopentyl]propan-1-ol
CID 85394039
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylpyrrolidin-2-one
CID 153401151
(3aS,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methylidenespiro[2,3,3a,7-tetrahydro-1H-indene-5,1'-cyclopropane]-4-one
CID 11034576
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylpyrrolidin-2-one
CID 153401170
1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutan-1-ol
CID 70362766
(1-but-3-enylcyclopent-3-en-1-yl)oxy-tert-butyl-dimethylsilane
CID 11470770
2-(3-methoxy-1-trimethylsilylhept-6-en-1-yn-3-yl)-2-trimethylsilyloxycyclopentan-1-one
CID 53381849
tert-butyl-[[(4R,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 53360059
tert-butyl-dimethyl-prop-2-enoxysilane;trimethyl(prop-2-enoxy)silane
CID 87853444

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexane-1,3-dione?
The IUPAC name of 2-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexane-1,3-dione (CID 101240480) is 2-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexane-1,3-dione is C=CCCC1(CO[Si](C)(C)C(C)(C)C)C(=O)CCCC1=O.
What is the InChIKey of 2-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexane-1,3-dione?
The InChIKey is FMHMBPIAEAPYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3Si/c1-7-8-12-17(14(18)10-9-11-15(17)19)13-20-21(5,6)16(2,3)4/h7H,1,8-13H2,2-6H3.
What are the key properties of 2-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexane-1,3-dione?
2-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexane-1,3-dione has a molecular weight of 310.51 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexane-1,3-dione is sourced from PubChem (CID 101240480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).