ethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate

C17H28O3Si — CID 10403036

IUPACethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate
SMILESCCOC(=O)C1CC2=C(C1)C([Si](C)(C)C(C)(C)C)C(=O)C2
InChIInChI=1S/C17H28O3Si/c1-7-20-16(19)12-8-11-10-14(18)15(13(11)9-12)21(5,6)17(2,3)4/h12,15H,7-10H2,1-6H3
InChIKeyMKORQIQLMYEQDL-UHFFFAOYSA-N
MW308.49 g/mol
LogP4.11
Rot. Bonds3

About ethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate

ethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate (PubChem CID 10403036) has the molecular formula C17H28O3Si and a molecular weight of 308.49 g/mol. Its IUPAC name is ethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate
PubChem CID10403036
Molecular FormulaC17H28O3Si
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Nameethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate
SMILESCCOC(=O)C1CC2=C(C1)C([Si](C)(C)C(C)(C)C)C(=O)C2
InChIInChI=1S/C17H28O3Si/c1-7-20-16(19)12-8-11-10-14(18)15(13(11)9-12)21(5,6)17(2,3)4/h12,15H,7-10H2,1-6H3
InChIKeyMKORQIQLMYEQDL-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'}

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Related Compounds

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
[4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalen-2-yl]methyl acetate
CID 15364597
[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 ethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate?
The IUPAC name of ethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate (CID 10403036) is ethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate.
What is the SMILES notation for ethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate?
The canonical SMILES for ethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate is CCOC(=O)C1CC2=C(C1)C([Si](C)(C)C(C)(C)C)C(=O)C2.
What is the InChIKey of ethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate?
The InChIKey is MKORQIQLMYEQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3Si/c1-7-20-16(19)12-8-11-10-14(18)15(13(11)9-12)21(5,6)17(2,3)4/h12,15H,7-10H2,1-6H3.
What are the key properties of ethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate?
ethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate 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 ethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate is sourced from PubChem (CID 10403036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).