2-(4,4-difluorobut-3-enyl)propanedioic acid

C7H8F2O4 — CID 19082451

IUPAC2-(4,4-difluorobut-3-enyl)propanedioic acid
SMILESO=C(O)C(CCC=C(F)F)C(=O)O
InChIInChI=1S/C7H8F2O4/c8-5(9)3-1-2-4(6(10)11)7(12)13/h3-4H,1-2H2,(H,10,11)(H,12,13)
InChIKeyHVJWPCZHTDFLQI-UHFFFAOYSA-N
MW194.13 g/mol
LogP1.33
Rot. Bonds5

About 2-(4,4-difluorobut-3-enyl)propanedioic acid

2-(4,4-difluorobut-3-enyl)propanedioic acid (PubChem CID 19082451) has the molecular formula C7H8F2O4 and a molecular weight of 194.13 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enyl)propanedioic acid.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enyl)propanedioic acid
PubChem CID19082451
Molecular FormulaC7H8F2O4
Molecular Weight194.13 g/mol
Exact Mass194.04
IUPAC Name2-(4,4-difluorobut-3-enyl)propanedioic acid
SMILESO=C(O)C(CCC=C(F)F)C(=O)O
InChIInChI=1S/C7H8F2O4/c8-5(9)3-1-2-4(6(10)11)7(12)13/h3-4H,1-2H2,(H,10,11)(H,12,13)
InChIKeyHVJWPCZHTDFLQI-UHFFFAOYSA-N
XLogP1.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.13
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,6-difluorohex-5-enoic acid
CID 11298056
6,6-difluorohex-5-enoic acid chloride
CID 86749714
benzene;2-but-3-enylpropanedioic acid
CID 174917168
carbonic acid;1,1,3-trifluoroprop-1-ene
CID 135262117
(E,2S)-6-amino-2-(1-hydroxyethenyl)-6-iodohex-5-enoic acid
CID 163518870
12,12-difluorododec-11-enoyl chloride
CID 14855873
2-(4,4-difluorobut-3-enylamino)acetic acid
CID 19704267
(Z)-7-amino-6-fluoro-2-methylhept-5-enoic acid
CID 59888649
2-(3-oxopent-4-enyl)propanedioic acid
CID 139725128
2-(1-hydroxyethyl)-6-methylhept-5-enoic acid
CID 54182717
(5E,9E,13E,17E)-1,1,22,22-tetrafluoro-5,9,14,18-tetramethyldocosa-1,5,9,13,17,21-hexaene
CID 15119646
CID 90803508
CID 90803508

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorobut-3-enyl)propanedioic acid?
The IUPAC name of 2-(4,4-difluorobut-3-enyl)propanedioic acid (CID 19082451) is 2-(4,4-difluorobut-3-enyl)propanedioic acid.
What is the SMILES notation for 2-(4,4-difluorobut-3-enyl)propanedioic acid?
The canonical SMILES for 2-(4,4-difluorobut-3-enyl)propanedioic acid is O=C(O)C(CCC=C(F)F)C(=O)O.
What is the InChIKey of 2-(4,4-difluorobut-3-enyl)propanedioic acid?
The InChIKey is HVJWPCZHTDFLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O4/c8-5(9)3-1-2-4(6(10)11)7(12)13/h3-4H,1-2H2,(H,10,11)(H,12,13).
What are the key properties of 2-(4,4-difluorobut-3-enyl)propanedioic acid?
2-(4,4-difluorobut-3-enyl)propanedioic acid has a molecular weight of 194.13 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorobut-3-enyl)propanedioic acid is sourced from PubChem (CID 19082451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).