dimethyl 2-(1,3,3,3-tetrafluoropropylidene)propanedioate

C8H8F4O4 — CID 23262386

IUPACdimethyl 2-(1,3,3,3-tetrafluoropropylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(F)CC(F)(F)F
InChIInChI=1S/C8H8F4O4/c1-15-6(13)5(7(14)16-2)4(9)3-8(10,11)12/h3H2,1-2H3
InChIKeyUQIKEWKHGRHSHI-UHFFFAOYSA-N
MW244.14 g/mol
LogP1.51
Rot. Bonds3

About dimethyl 2-(1,3,3,3-tetrafluoropropylidene)propanedioate

dimethyl 2-(1,3,3,3-tetrafluoropropylidene)propanedioate (PubChem CID 23262386) has the molecular formula C8H8F4O4 and a molecular weight of 244.14 g/mol. Its IUPAC name is dimethyl 2-(1,3,3,3-tetrafluoropropylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1,3,3,3-tetrafluoropropylidene)propanedioate
PubChem CID23262386
Molecular FormulaC8H8F4O4
Molecular Weight244.14 g/mol
Exact Mass244.04
IUPAC Namedimethyl 2-(1,3,3,3-tetrafluoropropylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(F)CC(F)(F)F
InChIInChI=1S/C8H8F4O4/c1-15-6(13)5(7(14)16-2)4(9)3-8(10,11)12/h3H2,1-2H3
InChIKeyUQIKEWKHGRHSHI-UHFFFAOYSA-N
XLogP1.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1,3,3,3-tetrafluoropropylidene)propanedioate?
The IUPAC name of dimethyl 2-(1,3,3,3-tetrafluoropropylidene)propanedioate (CID 23262386) is dimethyl 2-(1,3,3,3-tetrafluoropropylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(1,3,3,3-tetrafluoropropylidene)propanedioate?
The canonical SMILES for dimethyl 2-(1,3,3,3-tetrafluoropropylidene)propanedioate is COC(=O)C(C(=O)OC)=C(F)CC(F)(F)F.
What is the InChIKey of dimethyl 2-(1,3,3,3-tetrafluoropropylidene)propanedioate?
The InChIKey is UQIKEWKHGRHSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4O4/c1-15-6(13)5(7(14)16-2)4(9)3-8(10,11)12/h3H2,1-2H3.
What are the key properties of dimethyl 2-(1,3,3,3-tetrafluoropropylidene)propanedioate?
dimethyl 2-(1,3,3,3-tetrafluoropropylidene)propanedioate has a molecular weight of 244.14 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1,3,3,3-tetrafluoropropylidene)propanedioate is sourced from PubChem (CID 23262386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).