1-O-prop-2-enyl 3-O-(1-trimethylsilylethyl) 2-oxopropanedioate

C11H18O5Si — CID 88597626

IUPAC1-O-prop-2-enyl 3-O-(1-trimethylsilylethyl) 2-oxopropanedioate
SMILESC=CCOC(=O)C(=O)C(=O)OC(C)[Si](C)(C)C
InChIInChI=1S/C11H18O5Si/c1-6-7-15-10(13)9(12)11(14)16-8(2)17(3,4)5/h6,8H,1,7H2,2-5H3
InChIKeyJKRQIGBKLSLABV-UHFFFAOYSA-N
MW258.35 g/mol
LogP1.09
Rot. Bonds6

About 1-O-prop-2-enyl 3-O-(1-trimethylsilylethyl) 2-oxopropanedioate

1-O-prop-2-enyl 3-O-(1-trimethylsilylethyl) 2-oxopropanedioate (PubChem CID 88597626) has the molecular formula C11H18O5Si and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-O-prop-2-enyl 3-O-(1-trimethylsilylethyl) 2-oxopropanedioate.

Molecular Properties

Compound Name1-O-prop-2-enyl 3-O-(1-trimethylsilylethyl) 2-oxopropanedioate
PubChem CID88597626
Molecular FormulaC11H18O5Si
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name1-O-prop-2-enyl 3-O-(1-trimethylsilylethyl) 2-oxopropanedioate
SMILESC=CCOC(=O)C(=O)C(=O)OC(C)[Si](C)(C)C
InChIInChI=1S/C11H18O5Si/c1-6-7-15-10(13)9(12)11(14)16-8(2)17(3,4)5/h6,8H,1,7H2,2-5H3
InChIKeyJKRQIGBKLSLABV-UHFFFAOYSA-N
XLogP1.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-prop-2-enyl 3-O-(1-trimethylsilylethyl) 2-oxopropanedioate?
The IUPAC name of 1-O-prop-2-enyl 3-O-(1-trimethylsilylethyl) 2-oxopropanedioate (CID 88597626) is 1-O-prop-2-enyl 3-O-(1-trimethylsilylethyl) 2-oxopropanedioate.
What is the SMILES notation for 1-O-prop-2-enyl 3-O-(1-trimethylsilylethyl) 2-oxopropanedioate?
The canonical SMILES for 1-O-prop-2-enyl 3-O-(1-trimethylsilylethyl) 2-oxopropanedioate is C=CCOC(=O)C(=O)C(=O)OC(C)[Si](C)(C)C.
What is the InChIKey of 1-O-prop-2-enyl 3-O-(1-trimethylsilylethyl) 2-oxopropanedioate?
The InChIKey is JKRQIGBKLSLABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5Si/c1-6-7-15-10(13)9(12)11(14)16-8(2)17(3,4)5/h6,8H,1,7H2,2-5H3.
What are the key properties of 1-O-prop-2-enyl 3-O-(1-trimethylsilylethyl) 2-oxopropanedioate?
1-O-prop-2-enyl 3-O-(1-trimethylsilylethyl) 2-oxopropanedioate has a molecular weight of 258.35 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-prop-2-enyl 3-O-(1-trimethylsilylethyl) 2-oxopropanedioate is sourced from PubChem (CID 88597626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).