3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C11H12F2O4 — CID 19838853

IUPAC3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C#CC(=O)OCC(F)F)C1C(=O)O
InChIInChI=1S/C11H12F2O4/c1-11(2)6(9(11)10(15)16)3-4-8(14)17-5-7(12)13/h6-7,9H,5H2,1-2H3,(H,15,16)
InChIKeyHYKADAJONDPYEU-UHFFFAOYSA-N
MW246.21 g/mol
LogP1.15
Rot. Bonds3

About 3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 19838853) has the molecular formula C11H12F2O4 and a molecular weight of 246.21 g/mol. Its IUPAC name is 3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID19838853
Molecular FormulaC11H12F2O4
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C#CC(=O)OCC(F)F)C1C(=O)O
InChIInChI=1S/C11H12F2O4/c1-11(2)6(9(11)10(15)16)3-4-8(14)17-5-7(12)13/h6-7,9H,5H2,1-2H3,(H,15,16)
InChIKeyHYKADAJONDPYEU-UHFFFAOYSA-N
XLogP1.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 19838853) is 3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C#CC(=O)OCC(F)F)C1C(=O)O.
What is the InChIKey of 3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is HYKADAJONDPYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O4/c1-11(2)6(9(11)10(15)16)3-4-8(14)17-5-7(12)13/h6-7,9H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 246.21 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 19838853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).