3-silylpropyl but-2-enoate

C7H14O2Si — CID 123816160

IUPAC3-silylpropyl but-2-enoate
SMILESCC=CC(=O)OCCC[SiH3]
InChIInChI=1S/C7H14O2Si/c1-2-4-7(8)9-5-3-6-10/h2,4H,3,5-6H2,1,10H3
InChIKeySNNJKDONFRTHBG-UHFFFAOYSA-N
MW158.27 g/mol
LogP0.28
Rot. Bonds4

About 3-silylpropyl but-2-enoate

3-silylpropyl but-2-enoate (PubChem CID 123816160) has the molecular formula C7H14O2Si and a molecular weight of 158.27 g/mol. Its IUPAC name is 3-silylpropyl but-2-enoate.

Molecular Properties

Compound Name3-silylpropyl but-2-enoate
PubChem CID123816160
Molecular FormulaC7H14O2Si
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name3-silylpropyl but-2-enoate
SMILESCC=CC(=O)OCCC[SiH3]
InChIInChI=1S/C7H14O2Si/c1-2-4-7(8)9-5-3-6-10/h2,4H,3,5-6H2,1,10H3
InChIKeySNNJKDONFRTHBG-UHFFFAOYSA-N
XLogP0.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-silylpropyl but-2-enoate?
The IUPAC name of 3-silylpropyl but-2-enoate (CID 123816160) is 3-silylpropyl but-2-enoate.
What is the SMILES notation for 3-silylpropyl but-2-enoate?
The canonical SMILES for 3-silylpropyl but-2-enoate is CC=CC(=O)OCCC[SiH3].
What is the InChIKey of 3-silylpropyl but-2-enoate?
The InChIKey is SNNJKDONFRTHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2Si/c1-2-4-7(8)9-5-3-6-10/h2,4H,3,5-6H2,1,10H3.
What are the key properties of 3-silylpropyl but-2-enoate?
3-silylpropyl but-2-enoate has a molecular weight of 158.27 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-silylpropyl but-2-enoate is sourced from PubChem (CID 123816160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).