3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypentanoic acid

C15H26F2O5 — CID 69136595

IUPAC3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypentanoic acid
SMILESCCCCCOC(CC)(C1COC(C)(C)O1)C(F)(F)C(=O)O
InChIInChI=1S/C15H26F2O5/c1-5-7-8-9-20-14(6-2,15(16,17)12(18)19)11-10-21-13(3,4)22-11/h11H,5-10H2,1-4H3,(H,18,19)
InChIKeyHJUZANXYKCJXFI-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.21
Rot. Bonds9

About 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypentanoic acid

3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypentanoic acid (PubChem CID 69136595) has the molecular formula C15H26F2O5 and a molecular weight of 324.36 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypentanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypentanoic acid
PubChem CID69136595
Molecular FormulaC15H26F2O5
Molecular Weight324.36 g/mol
Exact Mass324.17
IUPAC Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypentanoic acid
SMILESCCCCCOC(CC)(C1COC(C)(C)O1)C(F)(F)C(=O)O
InChIInChI=1S/C15H26F2O5/c1-5-7-8-9-20-14(6-2,15(16,17)12(18)19)11-10-21-13(3,4)22-11/h11H,5-10H2,1-4H3,(H,18,19)
InChIKeyHJUZANXYKCJXFI-UHFFFAOYSA-N
XLogP3.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypentanoic acid?
The IUPAC name of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypentanoic acid (CID 69136595) is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypentanoic acid.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypentanoic acid?
The canonical SMILES for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypentanoic acid is CCCCCOC(CC)(C1COC(C)(C)O1)C(F)(F)C(=O)O.
What is the InChIKey of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypentanoic acid?
The InChIKey is HJUZANXYKCJXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2O5/c1-5-7-8-9-20-14(6-2,15(16,17)12(18)19)11-10-21-13(3,4)22-11/h11H,5-10H2,1-4H3,(H,18,19).
What are the key properties of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypentanoic acid?
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypentanoic acid has a molecular weight of 324.36 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypentanoic acid is sourced from PubChem (CID 69136595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).