4-(2,2-difluoropropoxycarbonyl)-2,2-dimethylhexanoic acid

C12H20F2O4 — CID 58472063

IUPAC4-(2,2-difluoropropoxycarbonyl)-2,2-dimethylhexanoic acid
SMILESCCC(CC(C)(C)C(=O)O)C(=O)OCC(C)(F)F
InChIInChI=1S/C12H20F2O4/c1-5-8(6-11(2,3)10(16)17)9(15)18-7-12(4,13)14/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyKFVAAGSTUFLUAH-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.71
Rot. Bonds7

About 4-(2,2-difluoropropoxycarbonyl)-2,2-dimethylhexanoic acid

4-(2,2-difluoropropoxycarbonyl)-2,2-dimethylhexanoic acid (PubChem CID 58472063) has the molecular formula C12H20F2O4 and a molecular weight of 266.28 g/mol. Its IUPAC name is 4-(2,2-difluoropropoxycarbonyl)-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name4-(2,2-difluoropropoxycarbonyl)-2,2-dimethylhexanoic acid
PubChem CID58472063
Molecular FormulaC12H20F2O4
Molecular Weight266.28 g/mol
Exact Mass266.13
IUPAC Name4-(2,2-difluoropropoxycarbonyl)-2,2-dimethylhexanoic acid
SMILESCCC(CC(C)(C)C(=O)O)C(=O)OCC(C)(F)F
InChIInChI=1S/C12H20F2O4/c1-5-8(6-11(2,3)10(16)17)9(15)18-7-12(4,13)14/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyKFVAAGSTUFLUAH-UHFFFAOYSA-N
XLogP2.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoropropoxycarbonyl)-2,2-dimethylhexanoic acid?
The IUPAC name of 4-(2,2-difluoropropoxycarbonyl)-2,2-dimethylhexanoic acid (CID 58472063) is 4-(2,2-difluoropropoxycarbonyl)-2,2-dimethylhexanoic acid.
What is the SMILES notation for 4-(2,2-difluoropropoxycarbonyl)-2,2-dimethylhexanoic acid?
The canonical SMILES for 4-(2,2-difluoropropoxycarbonyl)-2,2-dimethylhexanoic acid is CCC(CC(C)(C)C(=O)O)C(=O)OCC(C)(F)F.
What is the InChIKey of 4-(2,2-difluoropropoxycarbonyl)-2,2-dimethylhexanoic acid?
The InChIKey is KFVAAGSTUFLUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O4/c1-5-8(6-11(2,3)10(16)17)9(15)18-7-12(4,13)14/h8H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 4-(2,2-difluoropropoxycarbonyl)-2,2-dimethylhexanoic acid?
4-(2,2-difluoropropoxycarbonyl)-2,2-dimethylhexanoic acid has a molecular weight of 266.28 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoropropoxycarbonyl)-2,2-dimethylhexanoic acid is sourced from PubChem (CID 58472063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).