2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoic acid

C11H18F2O4 — CID 164746637

IUPAC2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoic acid
SMILESCC(C)C(OC1CCCCO1)C(F)(F)C(=O)O
InChIInChI=1S/C11H18F2O4/c1-7(2)9(11(12,13)10(14)15)17-8-5-3-4-6-16-8/h7-9H,3-6H2,1-2H3,(H,14,15)
InChIKeyAESNTXPGOVBQJV-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.27
Rot. Bonds5

About 2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoic acid

2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoic acid (PubChem CID 164746637) has the molecular formula C11H18F2O4 and a molecular weight of 252.26 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoic acid
PubChem CID164746637
Molecular FormulaC11H18F2O4
Molecular Weight252.26 g/mol
Exact Mass252.12
IUPAC Name2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoic acid
SMILESCC(C)C(OC1CCCCO1)C(F)(F)C(=O)O
InChIInChI=1S/C11H18F2O4/c1-7(2)9(11(12,13)10(14)15)17-8-5-3-4-6-16-8/h7-9H,3-6H2,1-2H3,(H,14,15)
InChIKeyAESNTXPGOVBQJV-UHFFFAOYSA-N
XLogP2.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoic acid?
The IUPAC name of 2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoic acid (CID 164746637) is 2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoic acid.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoic acid?
The canonical SMILES for 2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoic acid is CC(C)C(OC1CCCCO1)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoic acid?
The InChIKey is AESNTXPGOVBQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O4/c1-7(2)9(11(12,13)10(14)15)17-8-5-3-4-6-16-8/h7-9H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoic acid?
2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoic acid has a molecular weight of 252.26 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoic acid is sourced from PubChem (CID 164746637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).