ethyl 2-(4-fluoro-2-methylidenebut-3-enoxy)acetate

C9H13FO3 — CID 91015884

IUPACethyl 2-(4-fluoro-2-methylidenebut-3-enoxy)acetate
SMILESC=C(C=CF)COCC(=O)OCC
InChIInChI=1S/C9H13FO3/c1-3-13-9(11)7-12-6-8(2)4-5-10/h4-5H,2-3,6-7H2,1H3
InChIKeyDZNRMDFFXSRJMT-UHFFFAOYSA-N
MW188.20 g/mol
LogP1.61
Rot. Bonds6

About ethyl 2-(4-fluoro-2-methylidenebut-3-enoxy)acetate

ethyl 2-(4-fluoro-2-methylidenebut-3-enoxy)acetate (PubChem CID 91015884) has the molecular formula C9H13FO3 and a molecular weight of 188.20 g/mol. Its IUPAC name is ethyl 2-(4-fluoro-2-methylidenebut-3-enoxy)acetate.

Molecular Properties

Compound Nameethyl 2-(4-fluoro-2-methylidenebut-3-enoxy)acetate
PubChem CID91015884
Molecular FormulaC9H13FO3
Molecular Weight188.20 g/mol
Exact Mass188.08
IUPAC Nameethyl 2-(4-fluoro-2-methylidenebut-3-enoxy)acetate
SMILESC=C(C=CF)COCC(=O)OCC
InChIInChI=1S/C9H13FO3/c1-3-13-9(11)7-12-6-8(2)4-5-10/h4-5H,2-3,6-7H2,1H3
InChIKeyDZNRMDFFXSRJMT-UHFFFAOYSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoro-2-methylidenebut-3-enoxy)acetate?
The IUPAC name of ethyl 2-(4-fluoro-2-methylidenebut-3-enoxy)acetate (CID 91015884) is ethyl 2-(4-fluoro-2-methylidenebut-3-enoxy)acetate.
What is the SMILES notation for ethyl 2-(4-fluoro-2-methylidenebut-3-enoxy)acetate?
The canonical SMILES for ethyl 2-(4-fluoro-2-methylidenebut-3-enoxy)acetate is C=C(C=CF)COCC(=O)OCC.
What is the InChIKey of ethyl 2-(4-fluoro-2-methylidenebut-3-enoxy)acetate?
The InChIKey is DZNRMDFFXSRJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO3/c1-3-13-9(11)7-12-6-8(2)4-5-10/h4-5H,2-3,6-7H2,1H3.
What are the key properties of ethyl 2-(4-fluoro-2-methylidenebut-3-enoxy)acetate?
ethyl 2-(4-fluoro-2-methylidenebut-3-enoxy)acetate has a molecular weight of 188.20 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoro-2-methylidenebut-3-enoxy)acetate is sourced from PubChem (CID 91015884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).