ethyl 2-tert-butyl-2-fluorobut-3-enoate

C10H17FO2 — CID 135080501

IUPACethyl 2-tert-butyl-2-fluorobut-3-enoate
SMILESC=CC(F)(C(=O)OCC)C(C)(C)C
InChIInChI=1S/C10H17FO2/c1-6-10(11,9(3,4)5)8(12)13-7-2/h6H,1,7H2,2-5H3
InChIKeyWNRUIOGOCPBJBD-UHFFFAOYSA-N
MW188.24 g/mol
LogP2.49
Rot. Bonds3

About ethyl 2-tert-butyl-2-fluorobut-3-enoate

ethyl 2-tert-butyl-2-fluorobut-3-enoate (PubChem CID 135080501) has the molecular formula C10H17FO2 and a molecular weight of 188.24 g/mol. Its IUPAC name is ethyl 2-tert-butyl-2-fluorobut-3-enoate.

Molecular Properties

Compound Nameethyl 2-tert-butyl-2-fluorobut-3-enoate
PubChem CID135080501
Molecular FormulaC10H17FO2
Molecular Weight188.24 g/mol
Exact Mass188.12
IUPAC Nameethyl 2-tert-butyl-2-fluorobut-3-enoate
SMILESC=CC(F)(C(=O)OCC)C(C)(C)C
InChIInChI=1S/C10H17FO2/c1-6-10(11,9(3,4)5)8(12)13-7-2/h6H,1,7H2,2-5H3
InChIKeyWNRUIOGOCPBJBD-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.24
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3,3-dimethylpent-4-enoate
CID 82262
Ethyl 2-fluoro-2-propan-2-ylbut-3-enoate
CID 71480712
Ethyl 2-ethyl-2-fluorobut-3-enoate
CID 71480715
Ethyl 2,2-dimethylpent-4-enoate
CID 13111079
2-Methyl-2-(trifluoromethyl)-4-pentenoic acid ethyl ester
CID 10846106
Ethyl 3-methyl-3-(trifluoromethyl)pent-4-enoate
CID 10910798
2,2,2-trifluoroethyl (Z)-2-methyl-2-propan-2-ylpent-3-enoate
CID 88961697
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-ethyl-2-methylbut-3-enoate
CID 144517974
Ethyl 3,3-difluoro-2,2-dimethylpent-4-enoate
CID 148172389
Methyl 2-propan-2-yl-2-(trifluoromethyl)but-3-enoate
CID 171417901
Ethyl 3-ethenyl-3-methylpent-4-enoate
CID 10899083
Ethyl 2-tert-butyl-6,6-dimethylhepta-3,4-dienoate
CID 11128363

Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyl-2-fluorobut-3-enoate?
The IUPAC name of ethyl 2-tert-butyl-2-fluorobut-3-enoate (CID 135080501) is ethyl 2-tert-butyl-2-fluorobut-3-enoate.
What is the SMILES notation for ethyl 2-tert-butyl-2-fluorobut-3-enoate?
The canonical SMILES for ethyl 2-tert-butyl-2-fluorobut-3-enoate is C=CC(F)(C(=O)OCC)C(C)(C)C.
What is the InChIKey of ethyl 2-tert-butyl-2-fluorobut-3-enoate?
The InChIKey is WNRUIOGOCPBJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FO2/c1-6-10(11,9(3,4)5)8(12)13-7-2/h6H,1,7H2,2-5H3.
What are the key properties of ethyl 2-tert-butyl-2-fluorobut-3-enoate?
ethyl 2-tert-butyl-2-fluorobut-3-enoate has a molecular weight of 188.24 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyl-2-fluorobut-3-enoate is sourced from PubChem (CID 135080501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).