ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate

C10H15FO4 — CID 70917600

IUPACethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate
SMILESCCOC(=O)C(F)=CC1COC(C)(C)O1
InChIInChI=1S/C10H15FO4/c1-4-13-9(12)8(11)5-7-6-14-10(2,3)15-7/h5,7H,4,6H2,1-3H3
InChIKeyTZPQAGNYGIEASI-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.55
Rot. Bonds3

About ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate

ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate (PubChem CID 70917600) has the molecular formula C10H15FO4 and a molecular weight of 218.22 g/mol. Its IUPAC name is ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate
PubChem CID70917600
Molecular FormulaC10H15FO4
Molecular Weight218.22 g/mol
Exact Mass218.10
IUPAC Nameethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate
SMILESCCOC(=O)C(F)=CC1COC(C)(C)O1
InChIInChI=1S/C10H15FO4/c1-4-13-9(12)8(11)5-7-6-14-10(2,3)15-7/h5,7H,4,6H2,1-3H3
InChIKeyTZPQAGNYGIEASI-UHFFFAOYSA-N
XLogP1.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate?
The IUPAC name of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate (CID 70917600) is ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate.
What is the SMILES notation for ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate?
The canonical SMILES for ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate is CCOC(=O)C(F)=CC1COC(C)(C)O1.
What is the InChIKey of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate?
The InChIKey is TZPQAGNYGIEASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO4/c1-4-13-9(12)8(11)5-7-6-14-10(2,3)15-7/h5,7H,4,6H2,1-3H3.
What are the key properties of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate?
ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate has a molecular weight of 218.22 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate is sourced from PubChem (CID 70917600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).