13-trichlorosilyltridecyl but-2-enoate

C17H31Cl3O2Si — CID 174106076

IUPAC13-trichlorosilyltridecyl but-2-enoate
SMILESCC=CC(=O)OCCCCCCCCCCCCC[Si](Cl)(Cl)Cl
InChIInChI=1S/C17H31Cl3O2Si/c1-2-14-17(21)22-15-12-10-8-6-4-3-5-7-9-11-13-16-23(18,19)20/h2,14H,3-13,15-16H2,1H3
InChIKeyQUZWSYGECBEVEQ-UHFFFAOYSA-N
MW401.88 g/mol
LogP7.05
Rot. Bonds15

About 13-trichlorosilyltridecyl but-2-enoate

13-trichlorosilyltridecyl but-2-enoate (PubChem CID 174106076) has the molecular formula C17H31Cl3O2Si and a molecular weight of 401.88 g/mol. Its IUPAC name is 13-trichlorosilyltridecyl but-2-enoate.

Molecular Properties

Compound Name13-trichlorosilyltridecyl but-2-enoate
PubChem CID174106076
Molecular FormulaC17H31Cl3O2Si
Molecular Weight401.88 g/mol
Exact Mass400.12
IUPAC Name13-trichlorosilyltridecyl but-2-enoate
SMILESCC=CC(=O)OCCCCCCCCCCCCC[Si](Cl)(Cl)Cl
InChIInChI=1S/C17H31Cl3O2Si/c1-2-14-17(21)22-15-12-10-8-6-4-3-5-7-9-11-13-16-23(18,19)20/h2,14H,3-13,15-16H2,1H3
InChIKeyQUZWSYGECBEVEQ-UHFFFAOYSA-N
XLogP7.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.88
LogP ≤ 57.05
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'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Related Compounds

7-trichlorosilylheptyl but-2-enoate
CID 174106010
9-trichlorosilylnonyl but-2-enoate
CID 174105776
14-trichlorosilyltetradecyl but-2-enoate
CID 174106042
8-trichlorosilyloctyl but-2-enoate
CID 174105922
5-[chloro(dimethyl)silyl]pentyl but-2-enoate
CID 174106073
13-trichlorosilyltridecyl but-2-eneperoxoate
CID 174106306
11-trimethoxysilylundecyl but-2-enoate
CID 141363372
19-[bromo(dimethyl)silyl]nonadecyl but-2-enoate
CID 174106044
4-trifluorosilylbutyl but-2-enoate
CID 174106149
4-[fluoro(dimethyl)silyl]butyl but-2-enoate
CID 174106106
dodecyl (E)-but-2-enoate
CID 5462914
9-tri(propan-2-yloxy)silylnonyl but-2-enoate
CID 174208897

Frequently Asked Questions

What is the IUPAC name of 13-trichlorosilyltridecyl but-2-enoate?
The IUPAC name of 13-trichlorosilyltridecyl but-2-enoate (CID 174106076) is 13-trichlorosilyltridecyl but-2-enoate.
What is the SMILES notation for 13-trichlorosilyltridecyl but-2-enoate?
The canonical SMILES for 13-trichlorosilyltridecyl but-2-enoate is CC=CC(=O)OCCCCCCCCCCCCC[Si](Cl)(Cl)Cl.
What is the InChIKey of 13-trichlorosilyltridecyl but-2-enoate?
The InChIKey is QUZWSYGECBEVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31Cl3O2Si/c1-2-14-17(21)22-15-12-10-8-6-4-3-5-7-9-11-13-16-23(18,19)20/h2,14H,3-13,15-16H2,1H3.
What are the key properties of 13-trichlorosilyltridecyl but-2-enoate?
13-trichlorosilyltridecyl but-2-enoate has a molecular weight of 401.88 g/mol, XLogP of 7.05, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-trichlorosilyltridecyl but-2-enoate is sourced from PubChem (CID 174106076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).