[4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalen-2-yl]methyl acetate

C17H28O3Si — CID 15364597

IUPAC[4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalen-2-yl]methyl acetate
SMILESCC(=O)OCC1CC2=C(C1)C([Si](C)(C)C(C)(C)C)C(=O)C2
InChIInChI=1S/C17H28O3Si/c1-11(18)20-10-12-7-13-9-15(19)16(14(13)8-12)21(5,6)17(2,3)4/h12,16H,7-10H2,1-6H3
InChIKeyLYZWAQYYAJWJFK-UHFFFAOYSA-N
MW308.49 g/mol
LogP4.11
Rot. Bonds3

About [4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalen-2-yl]methyl acetate

[4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalen-2-yl]methyl acetate (PubChem CID 15364597) has the molecular formula C17H28O3Si and a molecular weight of 308.49 g/mol. Its IUPAC name is [4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalen-2-yl]methyl acetate.

Molecular Properties

Compound Name[4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalen-2-yl]methyl acetate
PubChem CID15364597
Molecular FormulaC17H28O3Si
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name[4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalen-2-yl]methyl acetate
SMILESCC(=O)OCC1CC2=C(C1)C([Si](C)(C)C(C)(C)C)C(=O)C2
InChIInChI=1S/C17H28O3Si/c1-11(18)20-10-12-7-13-9-15(19)16(14(13)8-12)21(5,6)17(2,3)4/h12,16H,7-10H2,1-6H3
InChIKeyLYZWAQYYAJWJFK-UHFFFAOYSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalen-2-yl]methyl acetate with MolForge

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Related Compounds

ethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate
CID 10403036
Diethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate
CID 10407433
Ethyl 4-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,4,6-tetrahydropentalene-2-carboxylate
CID 15364594
Ethyl 6-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2-carboxylate
CID 15364595
ethyl 6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate
CID 15364596
[6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl]methyl acetate
CID 134900313
ethyl (2R,3aS)-6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate
CID 10244790
ethyl (2S,3aS)-6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate
CID 10470547
Dimethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate
CID 10915170
Methyl 2-(4-hexyl-2-oxo-3-trimethylsilylcyclopent-3-en-1-yl)acetate
CID 13569570
Ethyl 3-ethyl-2-methyl-5-(trimethylsilylmethyl)cyclopent-2-ene-1-carboxylate
CID 101270027

Frequently Asked Questions

What is the IUPAC name of [4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalen-2-yl]methyl acetate?
The IUPAC name of [4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalen-2-yl]methyl acetate (CID 15364597) is [4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalen-2-yl]methyl acetate.
What is the SMILES notation for [4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalen-2-yl]methyl acetate?
The canonical SMILES for [4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalen-2-yl]methyl acetate is CC(=O)OCC1CC2=C(C1)C([Si](C)(C)C(C)(C)C)C(=O)C2.
What is the InChIKey of [4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalen-2-yl]methyl acetate?
The InChIKey is LYZWAQYYAJWJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3Si/c1-11(18)20-10-12-7-13-9-15(19)16(14(13)8-12)21(5,6)17(2,3)4/h12,16H,7-10H2,1-6H3.
What are the key properties of [4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalen-2-yl]methyl acetate?
[4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalen-2-yl]methyl acetate has a molecular weight of 308.49 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalen-2-yl]methyl acetate is sourced from PubChem (CID 15364597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).