3-(difluoromethylsilyl)propyl 2-methylbut-2-enoate

C9H16F2O2Si — CID 174106031

IUPAC3-(difluoromethylsilyl)propyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCCC[SiH2]C(F)F
InChIInChI=1S/C9H16F2O2Si/c1-3-7(2)8(12)13-5-4-6-14-9(10)11/h3,9H,4-6,14H2,1-2H3
InChIKeyGVSXSJIZLVSEKE-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.70
Rot. Bonds6

About 3-(difluoromethylsilyl)propyl 2-methylbut-2-enoate

3-(difluoromethylsilyl)propyl 2-methylbut-2-enoate (PubChem CID 174106031) has the molecular formula C9H16F2O2Si and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-(difluoromethylsilyl)propyl 2-methylbut-2-enoate.

Molecular Properties

Compound Name3-(difluoromethylsilyl)propyl 2-methylbut-2-enoate
PubChem CID174106031
Molecular FormulaC9H16F2O2Si
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name3-(difluoromethylsilyl)propyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCCC[SiH2]C(F)F
InChIInChI=1S/C9H16F2O2Si/c1-3-7(2)8(12)13-5-4-6-14-9(10)11/h3,9H,4-6,14H2,1-2H3
InChIKeyGVSXSJIZLVSEKE-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.70
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-(difluoromethylsilyl)propyl 2-methylbut-2-enoate?
The IUPAC name of 3-(difluoromethylsilyl)propyl 2-methylbut-2-enoate (CID 174106031) is 3-(difluoromethylsilyl)propyl 2-methylbut-2-enoate.
What is the SMILES notation for 3-(difluoromethylsilyl)propyl 2-methylbut-2-enoate?
The canonical SMILES for 3-(difluoromethylsilyl)propyl 2-methylbut-2-enoate is CC=C(C)C(=O)OCCC[SiH2]C(F)F.
What is the InChIKey of 3-(difluoromethylsilyl)propyl 2-methylbut-2-enoate?
The InChIKey is GVSXSJIZLVSEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O2Si/c1-3-7(2)8(12)13-5-4-6-14-9(10)11/h3,9H,4-6,14H2,1-2H3.
What are the key properties of 3-(difluoromethylsilyl)propyl 2-methylbut-2-enoate?
3-(difluoromethylsilyl)propyl 2-methylbut-2-enoate has a molecular weight of 222.31 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsilyl)propyl 2-methylbut-2-enoate is sourced from PubChem (CID 174106031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).