methyl 3-(2,2-difluoroethoxy)-2-methylidenebut-3-enoate

C8H10F2O3 — CID 123631756

IUPACmethyl 3-(2,2-difluoroethoxy)-2-methylidenebut-3-enoate
SMILESC=C(OCC(F)F)C(=C)C(=O)OC
InChIInChI=1S/C8H10F2O3/c1-5(8(11)12-3)6(2)13-4-7(9)10/h7H,1-2,4H2,3H3
InChIKeyWLMUJWSBIMCKKU-UHFFFAOYSA-N
MW192.16 g/mol
LogP1.51
Rot. Bonds5

About methyl 3-(2,2-difluoroethoxy)-2-methylidenebut-3-enoate

methyl 3-(2,2-difluoroethoxy)-2-methylidenebut-3-enoate (PubChem CID 123631756) has the molecular formula C8H10F2O3 and a molecular weight of 192.16 g/mol. Its IUPAC name is methyl 3-(2,2-difluoroethoxy)-2-methylidenebut-3-enoate.

Molecular Properties

Compound Namemethyl 3-(2,2-difluoroethoxy)-2-methylidenebut-3-enoate
PubChem CID123631756
Molecular FormulaC8H10F2O3
Molecular Weight192.16 g/mol
Exact Mass192.06
IUPAC Namemethyl 3-(2,2-difluoroethoxy)-2-methylidenebut-3-enoate
SMILESC=C(OCC(F)F)C(=C)C(=O)OC
InChIInChI=1S/C8H10F2O3/c1-5(8(11)12-3)6(2)13-4-7(9)10/h7H,1-2,4H2,3H3
InChIKeyWLMUJWSBIMCKKU-UHFFFAOYSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.16
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-difluoroethoxy)-2-methylidenebut-3-enoate?
The IUPAC name of methyl 3-(2,2-difluoroethoxy)-2-methylidenebut-3-enoate (CID 123631756) is methyl 3-(2,2-difluoroethoxy)-2-methylidenebut-3-enoate.
What is the SMILES notation for methyl 3-(2,2-difluoroethoxy)-2-methylidenebut-3-enoate?
The canonical SMILES for methyl 3-(2,2-difluoroethoxy)-2-methylidenebut-3-enoate is C=C(OCC(F)F)C(=C)C(=O)OC.
What is the InChIKey of methyl 3-(2,2-difluoroethoxy)-2-methylidenebut-3-enoate?
The InChIKey is WLMUJWSBIMCKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O3/c1-5(8(11)12-3)6(2)13-4-7(9)10/h7H,1-2,4H2,3H3.
What are the key properties of methyl 3-(2,2-difluoroethoxy)-2-methylidenebut-3-enoate?
methyl 3-(2,2-difluoroethoxy)-2-methylidenebut-3-enoate has a molecular weight of 192.16 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-difluoroethoxy)-2-methylidenebut-3-enoate is sourced from PubChem (CID 123631756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).