2-(difluoromethyl)-2-ethoxycarbonylbutanedioic acid

C8H10F2O6 — CID 88768520

IUPAC2-(difluoromethyl)-2-ethoxycarbonylbutanedioic acid
SMILESCCOC(=O)C(CC(=O)O)(C(=O)O)C(F)F
InChIInChI=1S/C8H10F2O6/c1-2-16-7(15)8(5(9)10,6(13)14)3-4(11)12/h5H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeySECJKLJHWBPGDR-UHFFFAOYSA-N
MW240.16 g/mol
LogP0.36
Rot. Bonds6

About 2-(difluoromethyl)-2-ethoxycarbonylbutanedioic acid

2-(difluoromethyl)-2-ethoxycarbonylbutanedioic acid (PubChem CID 88768520) has the molecular formula C8H10F2O6 and a molecular weight of 240.16 g/mol. Its IUPAC name is 2-(difluoromethyl)-2-ethoxycarbonylbutanedioic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-2-ethoxycarbonylbutanedioic acid
PubChem CID88768520
Molecular FormulaC8H10F2O6
Molecular Weight240.16 g/mol
Exact Mass240.04
IUPAC Name2-(difluoromethyl)-2-ethoxycarbonylbutanedioic acid
SMILESCCOC(=O)C(CC(=O)O)(C(=O)O)C(F)F
InChIInChI=1S/C8H10F2O6/c1-2-16-7(15)8(5(9)10,6(13)14)3-4(11)12/h5H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeySECJKLJHWBPGDR-UHFFFAOYSA-N
XLogP0.36
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.16
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-2-ethoxycarbonylbutanedioic acid?
The IUPAC name of 2-(difluoromethyl)-2-ethoxycarbonylbutanedioic acid (CID 88768520) is 2-(difluoromethyl)-2-ethoxycarbonylbutanedioic acid.
What is the SMILES notation for 2-(difluoromethyl)-2-ethoxycarbonylbutanedioic acid?
The canonical SMILES for 2-(difluoromethyl)-2-ethoxycarbonylbutanedioic acid is CCOC(=O)C(CC(=O)O)(C(=O)O)C(F)F.
What is the InChIKey of 2-(difluoromethyl)-2-ethoxycarbonylbutanedioic acid?
The InChIKey is SECJKLJHWBPGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O6/c1-2-16-7(15)8(5(9)10,6(13)14)3-4(11)12/h5H,2-3H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(difluoromethyl)-2-ethoxycarbonylbutanedioic acid?
2-(difluoromethyl)-2-ethoxycarbonylbutanedioic acid has a molecular weight of 240.16 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-2-ethoxycarbonylbutanedioic acid is sourced from PubChem (CID 88768520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).