1-O-ethyl 3-O-(5-trimethylsilylpent-4-ynyl) propanedioate

C13H22O4Si — CID 91938193

IUPAC1-O-ethyl 3-O-(5-trimethylsilylpent-4-ynyl) propanedioate
SMILESCCOC(=O)CC(=O)OCCCC#C[Si](C)(C)C
InChIInChI=1S/C13H22O4Si/c1-5-16-12(14)11-13(15)17-9-7-6-8-10-18(2,3)4/h5-7,9,11H2,1-4H3
InChIKeyLRAYUOOFLPKUQT-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.14
Rot. Bonds6

About 1-O-ethyl 3-O-(5-trimethylsilylpent-4-ynyl) propanedioate

1-O-ethyl 3-O-(5-trimethylsilylpent-4-ynyl) propanedioate (PubChem CID 91938193) has the molecular formula C13H22O4Si and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(5-trimethylsilylpent-4-ynyl) propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(5-trimethylsilylpent-4-ynyl) propanedioate
PubChem CID91938193
Molecular FormulaC13H22O4Si
Molecular Weight270.40 g/mol
Exact Mass270.13
IUPAC Name1-O-ethyl 3-O-(5-trimethylsilylpent-4-ynyl) propanedioate
SMILESCCOC(=O)CC(=O)OCCCC#C[Si](C)(C)C
InChIInChI=1S/C13H22O4Si/c1-5-16-12(14)11-13(15)17-9-7-6-8-10-18(2,3)4/h5-7,9,11H2,1-4H3
InChIKeyLRAYUOOFLPKUQT-UHFFFAOYSA-N
XLogP2.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(5-trimethylsilylpent-4-ynyl) propanedioate?
The IUPAC name of 1-O-ethyl 3-O-(5-trimethylsilylpent-4-ynyl) propanedioate (CID 91938193) is 1-O-ethyl 3-O-(5-trimethylsilylpent-4-ynyl) propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(5-trimethylsilylpent-4-ynyl) propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(5-trimethylsilylpent-4-ynyl) propanedioate is CCOC(=O)CC(=O)OCCCC#C[Si](C)(C)C.
What is the InChIKey of 1-O-ethyl 3-O-(5-trimethylsilylpent-4-ynyl) propanedioate?
The InChIKey is LRAYUOOFLPKUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4Si/c1-5-16-12(14)11-13(15)17-9-7-6-8-10-18(2,3)4/h5-7,9,11H2,1-4H3.
What are the key properties of 1-O-ethyl 3-O-(5-trimethylsilylpent-4-ynyl) propanedioate?
1-O-ethyl 3-O-(5-trimethylsilylpent-4-ynyl) propanedioate has a molecular weight of 270.40 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(5-trimethylsilylpent-4-ynyl) propanedioate is sourced from PubChem (CID 91938193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).