2-(2,2-difluoroethyl)-2-ethoxycarbonylpentanoic acid

C10H16F2O4 — CID 103974069

IUPAC2-(2,2-difluoroethyl)-2-ethoxycarbonylpentanoic acid
SMILESCCCC(CC(F)F)(C(=O)O)C(=O)OCC
InChIInChI=1S/C10H16F2O4/c1-3-5-10(8(13)14,6-7(11)12)9(15)16-4-2/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyFEDHJNSAKWGZFT-UHFFFAOYSA-N
MW238.23 g/mol
LogP2.08
Rot. Bonds7

About 2-(2,2-difluoroethyl)-2-ethoxycarbonylpentanoic acid

2-(2,2-difluoroethyl)-2-ethoxycarbonylpentanoic acid (PubChem CID 103974069) has the molecular formula C10H16F2O4 and a molecular weight of 238.23 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-2-ethoxycarbonylpentanoic acid.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-2-ethoxycarbonylpentanoic acid
PubChem CID103974069
Molecular FormulaC10H16F2O4
Molecular Weight238.23 g/mol
Exact Mass238.10
IUPAC Name2-(2,2-difluoroethyl)-2-ethoxycarbonylpentanoic acid
SMILESCCCC(CC(F)F)(C(=O)O)C(=O)OCC
InChIInChI=1S/C10H16F2O4/c1-3-5-10(8(13)14,6-7(11)12)9(15)16-4-2/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyFEDHJNSAKWGZFT-UHFFFAOYSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,2-difluoroethyl)-2-ethoxycarbonylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-Diethyl 2-ethyl-2-propylpropanedioate
CID 14594496
(1S)-2-(difluoromethyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 134469317
Diethylmalonic acid, pentyl 2,2,3,3-tetrafluoropropyl ester
CID 91692000
Diethylmalonic acid, pentyl 2,2,3,3,3-pentafluoropropyl ester
CID 91692028
rac-(1R,2S)-1-(ethoxycarbonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 165592163
2-(Acetyloxymethyl)-6-fluoro-2-methylhexanoic acid
CID 176430890
2-(Acetyloxymethyl)-7,7,7-trifluoro-2-methylheptanoic acid
CID 176430891
2-Ethoxycarbonyl-2-ethylpentanoic acid
CID 87795154
2-Ethoxycarbonyl-2-fluoropentanoic acid
CID 13350494
Diethyl 2-n-propyl-2-trifluoroacetylmalonate
CID 15021952
2,2-Bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate
CID 18359401
3-(2,2-Dimethylbutanoyloxy)-2,2-difluoropentanoic acid
CID 57540355

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-2-ethoxycarbonylpentanoic acid?
The IUPAC name of 2-(2,2-difluoroethyl)-2-ethoxycarbonylpentanoic acid (CID 103974069) is 2-(2,2-difluoroethyl)-2-ethoxycarbonylpentanoic acid.
What is the SMILES notation for 2-(2,2-difluoroethyl)-2-ethoxycarbonylpentanoic acid?
The canonical SMILES for 2-(2,2-difluoroethyl)-2-ethoxycarbonylpentanoic acid is CCCC(CC(F)F)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-(2,2-difluoroethyl)-2-ethoxycarbonylpentanoic acid?
The InChIKey is FEDHJNSAKWGZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O4/c1-3-5-10(8(13)14,6-7(11)12)9(15)16-4-2/h7H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-(2,2-difluoroethyl)-2-ethoxycarbonylpentanoic acid?
2-(2,2-difluoroethyl)-2-ethoxycarbonylpentanoic acid has a molecular weight of 238.23 g/mol, XLogP of 2.08, 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-ethoxycarbonylpentanoic acid is sourced from PubChem (CID 103974069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).