2,2-bis(1-fluoroprop-2-enyl)butanedioic acid

C10H12F2O4 — CID 87897810

IUPAC2,2-bis(1-fluoroprop-2-enyl)butanedioic acid
SMILESC=CC(F)C(CC(=O)O)(C(=O)O)C(F)C=C
InChIInChI=1S/C10H12F2O4/c1-3-6(11)10(9(15)16,5-8(13)14)7(12)4-2/h3-4,6-7H,1-2,5H2,(H,13,14)(H,15,16)
InChIKeyCTHWBYHBELRODJ-UHFFFAOYSA-N
MW234.20 g/mol
LogP1.58
Rot. Bonds7

About 2,2-bis(1-fluoroprop-2-enyl)butanedioic acid

2,2-bis(1-fluoroprop-2-enyl)butanedioic acid (PubChem CID 87897810) has the molecular formula C10H12F2O4 and a molecular weight of 234.20 g/mol. Its IUPAC name is 2,2-bis(1-fluoroprop-2-enyl)butanedioic acid.

Molecular Properties

Compound Name2,2-bis(1-fluoroprop-2-enyl)butanedioic acid
PubChem CID87897810
Molecular FormulaC10H12F2O4
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name2,2-bis(1-fluoroprop-2-enyl)butanedioic acid
SMILESC=CC(F)C(CC(=O)O)(C(=O)O)C(F)C=C
InChIInChI=1S/C10H12F2O4/c1-3-6(11)10(9(15)16,5-8(13)14)7(12)4-2/h3-4,6-7H,1-2,5H2,(H,13,14)(H,15,16)
InChIKeyCTHWBYHBELRODJ-UHFFFAOYSA-N
XLogP1.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1-fluoroprop-2-enyl)butanedioic acid?
The IUPAC name of 2,2-bis(1-fluoroprop-2-enyl)butanedioic acid (CID 87897810) is 2,2-bis(1-fluoroprop-2-enyl)butanedioic acid.
What is the SMILES notation for 2,2-bis(1-fluoroprop-2-enyl)butanedioic acid?
The canonical SMILES for 2,2-bis(1-fluoroprop-2-enyl)butanedioic acid is C=CC(F)C(CC(=O)O)(C(=O)O)C(F)C=C.
What is the InChIKey of 2,2-bis(1-fluoroprop-2-enyl)butanedioic acid?
The InChIKey is CTHWBYHBELRODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O4/c1-3-6(11)10(9(15)16,5-8(13)14)7(12)4-2/h3-4,6-7H,1-2,5H2,(H,13,14)(H,15,16).
What are the key properties of 2,2-bis(1-fluoroprop-2-enyl)butanedioic acid?
2,2-bis(1-fluoroprop-2-enyl)butanedioic acid has a molecular weight of 234.20 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1-fluoroprop-2-enyl)butanedioic acid is sourced from PubChem (CID 87897810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).