2-carbonofluoridoyl-3,3-dimethylbutanoic acid

C7H11FO3 — CID 150820895

IUPAC2-carbonofluoridoyl-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)F
InChIInChI=1S/C7H11FO3/c1-7(2,3)4(5(8)9)6(10)11/h4H,1-3H3,(H,10,11)
InChIKeyKJXCARYIOVEGHX-UHFFFAOYSA-N
MW162.16 g/mol
LogP1.23
Rot. Bonds2

About 2-carbonofluoridoyl-3,3-dimethylbutanoic acid

2-carbonofluoridoyl-3,3-dimethylbutanoic acid (PubChem CID 150820895) has the molecular formula C7H11FO3 and a molecular weight of 162.16 g/mol. Its IUPAC name is 2-carbonofluoridoyl-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-carbonofluoridoyl-3,3-dimethylbutanoic acid
PubChem CID150820895
Molecular FormulaC7H11FO3
Molecular Weight162.16 g/mol
Exact Mass162.07
IUPAC Name2-carbonofluoridoyl-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)F
InChIInChI=1S/C7H11FO3/c1-7(2,3)4(5(8)9)6(10)11/h4H,1-3H3,(H,10,11)
InChIKeyKJXCARYIOVEGHX-UHFFFAOYSA-N
XLogP1.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxypropane-1,1,2-tricarboxylic acid
CID 15842075
2-benzoyl-3,3-dimethylbutanoic acid
CID 19596612
2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536977
3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid
CID 116537377
3,3-dimethyl-2-[methyl(pentan-3-yl)carbamoyl]butanoic acid
CID 116536760
3,3-dimethyl-2-(2-methylbut-3-yn-2-ylcarbamoyl)butanoic acid
CID 116537205
(2S)-2-tert-butyl-6-chloro-5-hydroxy-3-oxohexanoic acid
CID 87527953
3,3-dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid
CID 116536982
2-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 107482299
2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-3,3-dimethylbutanoic acid
CID 116536490
2-(4-methylheptan-4-yl)propanedioic acid
CID 138593580
2-[ethyl(2-methylpropyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536720

Frequently Asked Questions

What is the IUPAC name of 2-carbonofluoridoyl-3,3-dimethylbutanoic acid?
The IUPAC name of 2-carbonofluoridoyl-3,3-dimethylbutanoic acid (CID 150820895) is 2-carbonofluoridoyl-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-carbonofluoridoyl-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-carbonofluoridoyl-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C(=O)F.
What is the InChIKey of 2-carbonofluoridoyl-3,3-dimethylbutanoic acid?
The InChIKey is KJXCARYIOVEGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO3/c1-7(2,3)4(5(8)9)6(10)11/h4H,1-3H3,(H,10,11).
What are the key properties of 2-carbonofluoridoyl-3,3-dimethylbutanoic acid?
2-carbonofluoridoyl-3,3-dimethylbutanoic acid has a molecular weight of 162.16 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbonofluoridoyl-3,3-dimethylbutanoic acid is sourced from PubChem (CID 150820895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).