2-fluoro-2-(2-methylprop-2-enyl)propanedioic acid

C7H9FO4 — CID 122239976

IUPAC2-fluoro-2-(2-methylprop-2-enyl)propanedioic acid
SMILESC=C(C)CC(F)(C(=O)O)C(=O)O
InChIInChI=1S/C7H9FO4/c1-4(2)3-7(8,5(9)10)6(11)12/h1,3H2,2H3,(H,9,10)(H,11,12)
InChIKeyQXGCIDLRHBACRO-UHFFFAOYSA-N
MW176.14 g/mol
LogP0.83
Rot. Bonds4

About 2-fluoro-2-(2-methylprop-2-enyl)propanedioic acid

2-fluoro-2-(2-methylprop-2-enyl)propanedioic acid (PubChem CID 122239976) has the molecular formula C7H9FO4 and a molecular weight of 176.14 g/mol. Its IUPAC name is 2-fluoro-2-(2-methylprop-2-enyl)propanedioic acid.

Molecular Properties

Compound Name2-fluoro-2-(2-methylprop-2-enyl)propanedioic acid
PubChem CID122239976
Molecular FormulaC7H9FO4
Molecular Weight176.14 g/mol
Exact Mass176.05
IUPAC Name2-fluoro-2-(2-methylprop-2-enyl)propanedioic acid
SMILESC=C(C)CC(F)(C(=O)O)C(=O)O
InChIInChI=1S/C7H9FO4/c1-4(2)3-7(8,5(9)10)6(11)12/h1,3H2,2H3,(H,9,10)(H,11,12)
InChIKeyQXGCIDLRHBACRO-UHFFFAOYSA-N
XLogP0.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 50.83
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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Related Compounds

2-(4,4-Difluorobut-3-en-1-yl)malonic acid
CID 19082451
2-(Difluoromethyl)-2-methoxycarbonyl-4-methylpent-4-enoic acid
CID 139821021
2-(Difluoromethyl)-2-(2-methylprop-2-enyl)propanedioic acid
CID 149957922
(2S)-2-fluoro-2,4-dimethylpent-4-enoic acid
CID 11073555
(2R)-2-fluoro-2,4-dimethylpent-4-enoic acid
CID 55302357
2-(But-3-en-1-yl)-2-fluoropropanedioic acid
CID 122239994
2-(Difluoromethoxycarbonyl)-4-methylpent-4-enoic acid
CID 154383515
2-Methyl-2-(2-methylprop-2-enyl)propanedioic acid
CID 11052094
2-But-1-en-2-yl-2-methylpropanedioic acid
CID 11948248
2-(2-Methylprop-2-enyl)propanedioic acid
CID 12545382
2-(3-Methylbut-3-enyl)propanedioic acid
CID 12545391
2-But-3-enylpropanedioic acid
CID 13794757

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(2-methylprop-2-enyl)propanedioic acid?
The IUPAC name of 2-fluoro-2-(2-methylprop-2-enyl)propanedioic acid (CID 122239976) is 2-fluoro-2-(2-methylprop-2-enyl)propanedioic acid.
What is the SMILES notation for 2-fluoro-2-(2-methylprop-2-enyl)propanedioic acid?
The canonical SMILES for 2-fluoro-2-(2-methylprop-2-enyl)propanedioic acid is C=C(C)CC(F)(C(=O)O)C(=O)O.
What is the InChIKey of 2-fluoro-2-(2-methylprop-2-enyl)propanedioic acid?
The InChIKey is QXGCIDLRHBACRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FO4/c1-4(2)3-7(8,5(9)10)6(11)12/h1,3H2,2H3,(H,9,10)(H,11,12).
What are the key properties of 2-fluoro-2-(2-methylprop-2-enyl)propanedioic acid?
2-fluoro-2-(2-methylprop-2-enyl)propanedioic acid has a molecular weight of 176.14 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(2-methylprop-2-enyl)propanedioic acid is sourced from PubChem (CID 122239976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).