4-(difluoromethylsilyl)butyl but-2-enoate

C9H16F2O2Si — CID 174105991

IUPAC4-(difluoromethylsilyl)butyl but-2-enoate
SMILESCC=CC(=O)OCCCC[SiH2]C(F)F
InChIInChI=1S/C9H16F2O2Si/c1-2-5-8(12)13-6-3-4-7-14-9(10)11/h2,5,9H,3-4,6-7,14H2,1H3
InChIKeyXVPHUOCLFKAOOQ-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.70
Rot. Bonds7

About 4-(difluoromethylsilyl)butyl but-2-enoate

4-(difluoromethylsilyl)butyl but-2-enoate (PubChem CID 174105991) has the molecular formula C9H16F2O2Si and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-(difluoromethylsilyl)butyl but-2-enoate.

Molecular Properties

Compound Name4-(difluoromethylsilyl)butyl but-2-enoate
PubChem CID174105991
Molecular FormulaC9H16F2O2Si
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name4-(difluoromethylsilyl)butyl but-2-enoate
SMILESCC=CC(=O)OCCCC[SiH2]C(F)F
InChIInChI=1S/C9H16F2O2Si/c1-2-5-8(12)13-6-3-4-7-14-9(10)11/h2,5,9H,3-4,6-7,14H2,1H3
InChIKeyXVPHUOCLFKAOOQ-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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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Related Compounds

16-(difluoromethylsilyl)hexadecyl but-2-enoate
CID 174105855
3-(dichloromethylsilyl)propyl but-2-enoate
CID 123765087
dodecyl (E)-but-2-enoate
CID 5462914
4-trifluorosilylbutyl but-2-enoate
CID 174106149
3-[bis[[ethenyl(dimethyl)silyl]oxy]methylsilyl]propyl but-2-enoate
CID 123266848
4-[fluoro(dimethyl)silyl]butyl but-2-enoate
CID 174106106
4-hydroxypentyl (E)-but-2-enoate
CID 88654107
3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate
CID 21253649
3-methylbutyl (Z)-but-2-enoate
CID 93481892
3-but-2-enoyloxypropylphosphonous acid
CID 151118739
10-phosphonooxydecyl (Z)-but-2-enoate
CID 175720762
3-tri(propan-2-yl)silylpropyl but-2-enoate
CID 91430273

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsilyl)butyl but-2-enoate?
The IUPAC name of 4-(difluoromethylsilyl)butyl but-2-enoate (CID 174105991) is 4-(difluoromethylsilyl)butyl but-2-enoate.
What is the SMILES notation for 4-(difluoromethylsilyl)butyl but-2-enoate?
The canonical SMILES for 4-(difluoromethylsilyl)butyl but-2-enoate is CC=CC(=O)OCCCC[SiH2]C(F)F.
What is the InChIKey of 4-(difluoromethylsilyl)butyl but-2-enoate?
The InChIKey is XVPHUOCLFKAOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O2Si/c1-2-5-8(12)13-6-3-4-7-14-9(10)11/h2,5,9H,3-4,6-7,14H2,1H3.
What are the key properties of 4-(difluoromethylsilyl)butyl but-2-enoate?
4-(difluoromethylsilyl)butyl but-2-enoate has a molecular weight of 222.31 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsilyl)butyl but-2-enoate is sourced from PubChem (CID 174105991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).