bis(3,3,4,4,4-pentafluorobutan-2-yl) 2-methylidenebutanedioate

C13H12F10O4 — CID 139640390

IUPACbis(3,3,4,4,4-pentafluorobutan-2-yl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(C)C(F)(F)C(F)(F)F)C(=O)OC(C)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F10O4/c1-5(9(25)27-7(3)11(16,17)13(21,22)23)4-8(24)26-6(2)10(14,15)12(18,19)20/h6-7H,1,4H2,2-3H3
InChIKeySVHCDZITTIRGDW-UHFFFAOYSA-N
MW422.22 g/mol
LogP4.19
Rot. Bonds7

About bis(3,3,4,4,4-pentafluorobutan-2-yl) 2-methylidenebutanedioate

bis(3,3,4,4,4-pentafluorobutan-2-yl) 2-methylidenebutanedioate (PubChem CID 139640390) has the molecular formula C13H12F10O4 and a molecular weight of 422.22 g/mol. Its IUPAC name is bis(3,3,4,4,4-pentafluorobutan-2-yl) 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis(3,3,4,4,4-pentafluorobutan-2-yl) 2-methylidenebutanedioate
PubChem CID139640390
Molecular FormulaC13H12F10O4
Molecular Weight422.22 g/mol
Exact Mass422.06
IUPAC Namebis(3,3,4,4,4-pentafluorobutan-2-yl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(C)C(F)(F)C(F)(F)F)C(=O)OC(C)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F10O4/c1-5(9(25)27-7(3)11(16,17)13(21,22)23)4-8(24)26-6(2)10(14,15)12(18,19)20/h6-7H,1,4H2,2-3H3
InChIKeySVHCDZITTIRGDW-UHFFFAOYSA-N
XLogP4.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(3,3,4,4,4-pentafluorobutan-2-yl) 2-methylidenebutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(3,3,4,4,4-pentafluorobutan-2-yl) 2-methylidenebutanedioate?
The IUPAC name of bis(3,3,4,4,4-pentafluorobutan-2-yl) 2-methylidenebutanedioate (CID 139640390) is bis(3,3,4,4,4-pentafluorobutan-2-yl) 2-methylidenebutanedioate.
What is the SMILES notation for bis(3,3,4,4,4-pentafluorobutan-2-yl) 2-methylidenebutanedioate?
The canonical SMILES for bis(3,3,4,4,4-pentafluorobutan-2-yl) 2-methylidenebutanedioate is C=C(CC(=O)OC(C)C(F)(F)C(F)(F)F)C(=O)OC(C)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(3,3,4,4,4-pentafluorobutan-2-yl) 2-methylidenebutanedioate?
The InChIKey is SVHCDZITTIRGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F10O4/c1-5(9(25)27-7(3)11(16,17)13(21,22)23)4-8(24)26-6(2)10(14,15)12(18,19)20/h6-7H,1,4H2,2-3H3.
What are the key properties of bis(3,3,4,4,4-pentafluorobutan-2-yl) 2-methylidenebutanedioate?
bis(3,3,4,4,4-pentafluorobutan-2-yl) 2-methylidenebutanedioate has a molecular weight of 422.22 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3,4,4,4-pentafluorobutan-2-yl) 2-methylidenebutanedioate is sourced from PubChem (CID 139640390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).