2-(2,2-difluoroethyl)-2-ethoxycarbonyl-4-methylpentanoic acid

C11H18F2O4 — CID 103973933

IUPAC2-(2,2-difluoroethyl)-2-ethoxycarbonyl-4-methylpentanoic acid
SMILESCCOC(=O)C(CC(C)C)(CC(F)F)C(=O)O
InChIInChI=1S/C11H18F2O4/c1-4-17-10(16)11(9(14)15,5-7(2)3)6-8(12)13/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyZVUQGSCCLTYTAV-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.32
Rot. Bonds7

About 2-(2,2-difluoroethyl)-2-ethoxycarbonyl-4-methylpentanoic acid

2-(2,2-difluoroethyl)-2-ethoxycarbonyl-4-methylpentanoic acid (PubChem CID 103973933) has the molecular formula C11H18F2O4 and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-2-ethoxycarbonyl-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-2-ethoxycarbonyl-4-methylpentanoic acid
PubChem CID103973933
Molecular FormulaC11H18F2O4
Molecular Weight252.26 g/mol
Exact Mass252.12
IUPAC Name2-(2,2-difluoroethyl)-2-ethoxycarbonyl-4-methylpentanoic acid
SMILESCCOC(=O)C(CC(C)C)(CC(F)F)C(=O)O
InChIInChI=1S/C11H18F2O4/c1-4-17-10(16)11(9(14)15,5-7(2)3)6-8(12)13/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyZVUQGSCCLTYTAV-UHFFFAOYSA-N
XLogP2.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-2-(difluoromethyl)-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid
CID 118159956
(1S)-2-(difluoromethyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 134469317
rac-(1R,2S)-1-(ethoxycarbonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 165592163
2-(Acetyloxymethyl)-6-fluoro-2-methylhexanoic acid
CID 176430890
2-Ethoxycarbonyl-2-ethylpentanoic acid
CID 87795154
Ethyl 2-(tert-butoxycarbonyl)-2-(difluoromethyl)-4-methylvalerate
CID 14724207
Diethyl 2-n-propyl-2-trifluoroacetylmalonate
CID 15021952
3-(2,2-Dimethylbutanoyloxy)-2,2-difluoropentanoic acid
CID 57540355
3-(2-Ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoate
CID 58413446
3-(2-Ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoic acid
CID 58413447
3-(2,2-Dimethylbutanoyloxy)-2-fluoro-2-(trifluoromethyl)pentanoic acid
CID 59611871
1-(Ethoxycarbonyl)-3,3-difluorocyclobutane-1-carboxylic acid
CID 67230440

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-2-ethoxycarbonyl-4-methylpentanoic acid?
The IUPAC name of 2-(2,2-difluoroethyl)-2-ethoxycarbonyl-4-methylpentanoic acid (CID 103973933) is 2-(2,2-difluoroethyl)-2-ethoxycarbonyl-4-methylpentanoic acid.
What is the SMILES notation for 2-(2,2-difluoroethyl)-2-ethoxycarbonyl-4-methylpentanoic acid?
The canonical SMILES for 2-(2,2-difluoroethyl)-2-ethoxycarbonyl-4-methylpentanoic acid is CCOC(=O)C(CC(C)C)(CC(F)F)C(=O)O.
What is the InChIKey of 2-(2,2-difluoroethyl)-2-ethoxycarbonyl-4-methylpentanoic acid?
The InChIKey is ZVUQGSCCLTYTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O4/c1-4-17-10(16)11(9(14)15,5-7(2)3)6-8(12)13/h7-8H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-(2,2-difluoroethyl)-2-ethoxycarbonyl-4-methylpentanoic acid?
2-(2,2-difluoroethyl)-2-ethoxycarbonyl-4-methylpentanoic acid has a molecular weight of 252.26 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-2-ethoxycarbonyl-4-methylpentanoic acid is sourced from PubChem (CID 103973933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).