2-but-3-enyl-2-(difluoromethyl)propanedioic acid

C8H10F2O4 — CID 13273322

IUPAC2-but-3-enyl-2-(difluoromethyl)propanedioic acid
SMILESC=CCCC(C(=O)O)(C(=O)O)C(F)F
InChIInChI=1S/C8H10F2O4/c1-2-3-4-8(5(9)10,6(11)12)7(13)14/h2,5H,1,3-4H2,(H,11,12)(H,13,14)
InChIKeyNRESSJMVXBFVJC-UHFFFAOYSA-N
MW208.16 g/mol
LogP1.37
Rot. Bonds6

About 2-but-3-enyl-2-(difluoromethyl)propanedioic acid

2-but-3-enyl-2-(difluoromethyl)propanedioic acid (PubChem CID 13273322) has the molecular formula C8H10F2O4 and a molecular weight of 208.16 g/mol. Its IUPAC name is 2-but-3-enyl-2-(difluoromethyl)propanedioic acid.

Molecular Properties

Compound Name2-but-3-enyl-2-(difluoromethyl)propanedioic acid
PubChem CID13273322
Molecular FormulaC8H10F2O4
Molecular Weight208.16 g/mol
Exact Mass208.05
IUPAC Name2-but-3-enyl-2-(difluoromethyl)propanedioic acid
SMILESC=CCCC(C(=O)O)(C(=O)O)C(F)F
InChIInChI=1S/C8H10F2O4/c1-2-3-4-8(5(9)10,6(11)12)7(13)14/h2,5H,1,3-4H2,(H,11,12)(H,13,14)
InChIKeyNRESSJMVXBFVJC-UHFFFAOYSA-N
XLogP1.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.16
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-2-(difluoromethyl)propanedioic acid?
The IUPAC name of 2-but-3-enyl-2-(difluoromethyl)propanedioic acid (CID 13273322) is 2-but-3-enyl-2-(difluoromethyl)propanedioic acid.
What is the SMILES notation for 2-but-3-enyl-2-(difluoromethyl)propanedioic acid?
The canonical SMILES for 2-but-3-enyl-2-(difluoromethyl)propanedioic acid is C=CCCC(C(=O)O)(C(=O)O)C(F)F.
What is the InChIKey of 2-but-3-enyl-2-(difluoromethyl)propanedioic acid?
The InChIKey is NRESSJMVXBFVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O4/c1-2-3-4-8(5(9)10,6(11)12)7(13)14/h2,5H,1,3-4H2,(H,11,12)(H,13,14).
What are the key properties of 2-but-3-enyl-2-(difluoromethyl)propanedioic acid?
2-but-3-enyl-2-(difluoromethyl)propanedioic acid has a molecular weight of 208.16 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-2-(difluoromethyl)propanedioic acid is sourced from PubChem (CID 13273322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).