4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylic acid

C10H16F2O3 — CID 84788527

IUPAC4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylic acid
SMILESCC(C)CC1(C(=O)O)COCCC1(F)F
InChIInChI=1S/C10H16F2O3/c1-7(2)5-9(8(13)14)6-15-4-3-10(9,11)12/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyJXYAFGDXOHUWAC-UHFFFAOYSA-N
MW222.23 g/mol
LogP2.16
Rot. Bonds3

About 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylic acid

4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylic acid (PubChem CID 84788527) has the molecular formula C10H16F2O3 and a molecular weight of 222.23 g/mol. Its IUPAC name is 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylic acid
PubChem CID84788527
Molecular FormulaC10H16F2O3
Molecular Weight222.23 g/mol
Exact Mass222.11
IUPAC Name4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylic acid
SMILESCC(C)CC1(C(=O)O)COCCC1(F)F
InChIInChI=1S/C10H16F2O3/c1-7(2)5-9(8(13)14)6-15-4-3-10(9,11)12/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyJXYAFGDXOHUWAC-UHFFFAOYSA-N
XLogP2.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylic acid?
The IUPAC name of 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylic acid (CID 84788527) is 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylic acid?
The canonical SMILES for 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylic acid is CC(C)CC1(C(=O)O)COCCC1(F)F.
What is the InChIKey of 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylic acid?
The InChIKey is JXYAFGDXOHUWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O3/c1-7(2)5-9(8(13)14)6-15-4-3-10(9,11)12/h7H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylic acid?
4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylic acid has a molecular weight of 222.23 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylic acid is sourced from PubChem (CID 84788527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).