2,2-difluoro-4-methylidenepentanedioic acid

C6H6F2O4 — CID 66521768

IUPAC2,2-difluoro-4-methylidenepentanedioic acid
SMILESC=C(CC(F)(F)C(=O)O)C(=O)O
InChIInChI=1S/C6H6F2O4/c1-3(4(9)10)2-6(7,8)5(11)12/h1-2H2,(H,9,10)(H,11,12)
InChIKeySEJFKMHKHJIQIV-UHFFFAOYSA-N
MW180.11 g/mol
LogP0.74
Rot. Bonds4

About 2,2-difluoro-4-methylidenepentanedioic acid

2,2-difluoro-4-methylidenepentanedioic acid (PubChem CID 66521768) has the molecular formula C6H6F2O4 and a molecular weight of 180.11 g/mol. Its IUPAC name is 2,2-difluoro-4-methylidenepentanedioic acid.

Molecular Properties

Compound Name2,2-difluoro-4-methylidenepentanedioic acid
PubChem CID66521768
Molecular FormulaC6H6F2O4
Molecular Weight180.11 g/mol
Exact Mass180.02
IUPAC Name2,2-difluoro-4-methylidenepentanedioic acid
SMILESC=C(CC(F)(F)C(=O)O)C(=O)O
InChIInChI=1S/C6H6F2O4/c1-3(4(9)10)2-6(7,8)5(11)12/h1-2H2,(H,9,10)(H,11,12)
InChIKeySEJFKMHKHJIQIV-UHFFFAOYSA-N
XLogP0.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.11
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,2-difluoro-4-methylidenepentanedioic acid?
The IUPAC name of 2,2-difluoro-4-methylidenepentanedioic acid (CID 66521768) is 2,2-difluoro-4-methylidenepentanedioic acid.
What is the SMILES notation for 2,2-difluoro-4-methylidenepentanedioic acid?
The canonical SMILES for 2,2-difluoro-4-methylidenepentanedioic acid is C=C(CC(F)(F)C(=O)O)C(=O)O.
What is the InChIKey of 2,2-difluoro-4-methylidenepentanedioic acid?
The InChIKey is SEJFKMHKHJIQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2O4/c1-3(4(9)10)2-6(7,8)5(11)12/h1-2H2,(H,9,10)(H,11,12).
What are the key properties of 2,2-difluoro-4-methylidenepentanedioic acid?
2,2-difluoro-4-methylidenepentanedioic acid has a molecular weight of 180.11 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methylidenepentanedioic acid is sourced from PubChem (CID 66521768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).