2-fluoro-2-(3-methylbut-2-enyl)propanedioic acid

C8H11FO4 — CID 122239916

IUPAC2-fluoro-2-(3-methylbut-2-enyl)propanedioic acid
SMILESCC(C)=CCC(F)(C(=O)O)C(=O)O
InChIInChI=1S/C8H11FO4/c1-5(2)3-4-8(9,6(10)11)7(12)13/h3H,4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyURRADARYIHVHTC-UHFFFAOYSA-N
MW190.17 g/mol
LogP1.22
Rot. Bonds4

About 2-fluoro-2-(3-methylbut-2-enyl)propanedioic acid

2-fluoro-2-(3-methylbut-2-enyl)propanedioic acid (PubChem CID 122239916) has the molecular formula C8H11FO4 and a molecular weight of 190.17 g/mol. Its IUPAC name is 2-fluoro-2-(3-methylbut-2-enyl)propanedioic acid.

Molecular Properties

Compound Name2-fluoro-2-(3-methylbut-2-enyl)propanedioic acid
PubChem CID122239916
Molecular FormulaC8H11FO4
Molecular Weight190.17 g/mol
Exact Mass190.06
IUPAC Name2-fluoro-2-(3-methylbut-2-enyl)propanedioic acid
SMILESCC(C)=CCC(F)(C(=O)O)C(=O)O
InChIInChI=1S/C8H11FO4/c1-5(2)3-4-8(9,6(10)11)7(12)13/h3H,4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyURRADARYIHVHTC-UHFFFAOYSA-N
XLogP1.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 51.22
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-hydroxy-2,5-dimethylhex-4-enamide
CID 140574354
2-ethyl-2-fluoro-3-oxobutanoic acid
CID 87384982
2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid
CID 88520456
methyl 2,2,5-trimethylhex-4-enoate
CID 550269
3,3,3-trifluoro-2-methyl-2-(3-methylbut-2-enylamino)propanoic acid
CID 79789429
2-fluoro-2-(2-methoxyethyl)propanedioic acid
CID 122239756
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
(3R)-3-ethyl-3,6-dimethylhept-5-en-2-one
CID 118389184
(Z)-3-hydroxy-5-methoxypent-3-en-2-one
CID 6439831
pentane-2,4-dione;2,2,2-trifluoroacetic acid
CID 161201748

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(3-methylbut-2-enyl)propanedioic acid?
The IUPAC name of 2-fluoro-2-(3-methylbut-2-enyl)propanedioic acid (CID 122239916) is 2-fluoro-2-(3-methylbut-2-enyl)propanedioic acid.
What is the SMILES notation for 2-fluoro-2-(3-methylbut-2-enyl)propanedioic acid?
The canonical SMILES for 2-fluoro-2-(3-methylbut-2-enyl)propanedioic acid is CC(C)=CCC(F)(C(=O)O)C(=O)O.
What is the InChIKey of 2-fluoro-2-(3-methylbut-2-enyl)propanedioic acid?
The InChIKey is URRADARYIHVHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO4/c1-5(2)3-4-8(9,6(10)11)7(12)13/h3H,4H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-fluoro-2-(3-methylbut-2-enyl)propanedioic acid?
2-fluoro-2-(3-methylbut-2-enyl)propanedioic acid has a molecular weight of 190.17 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(3-methylbut-2-enyl)propanedioic acid is sourced from PubChem (CID 122239916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).