2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoate

C11H17F2O4- — CID 164746636

IUPAC2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoate
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)/p-1
InChIKeyAESNTXPGOVBQJV-UHFFFAOYSA-M
MW251.25 g/mol
LogP0.94
Rot. Bonds5

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

2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoate (PubChem CID 164746636) has the molecular formula C11H17F2O4- and a molecular weight of 251.25 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoate.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoate
PubChem CID164746636
Molecular FormulaC11H17F2O4-
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoate
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)/p-1
InChIKeyAESNTXPGOVBQJV-UHFFFAOYSA-M
XLogP0.94
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoate?
The IUPAC name of 2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoate (CID 164746636) is 2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoate.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoate?
The canonical SMILES for 2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoate 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)pentanoate?
The InChIKey is AESNTXPGOVBQJV-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoate?
2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoate has a molecular weight of 251.25 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-3-(oxan-2-yloxy)pentanoate is sourced from PubChem (CID 164746636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).