3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid

C11H16F2O5 — CID 69135603

IUPAC3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid
SMILESC=CCC(O)(C1COC(C)(C)O1)C(F)(F)C(=O)O
InChIInChI=1S/C11H16F2O5/c1-4-5-10(16,11(12,13)8(14)15)7-6-17-9(2,3)18-7/h4,7,16H,1,5-6H2,2-3H3,(H,14,15)
InChIKeyJMJOZXVLJHDOOG-UHFFFAOYSA-N
MW266.24 g/mol
LogP1.16
Rot. Bonds5

About 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid

3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid (PubChem CID 69135603) has the molecular formula C11H16F2O5 and a molecular weight of 266.24 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid
PubChem CID69135603
Molecular FormulaC11H16F2O5
Molecular Weight266.24 g/mol
Exact Mass266.10
IUPAC Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid
SMILESC=CCC(O)(C1COC(C)(C)O1)C(F)(F)C(=O)O
InChIInChI=1S/C11H16F2O5/c1-4-5-10(16,11(12,13)8(14)15)7-6-17-9(2,3)18-7/h4,7,16H,1,5-6H2,2-3H3,(H,14,15)
InChIKeyJMJOZXVLJHDOOG-UHFFFAOYSA-N
XLogP1.16
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-hydroxyhex-5-enoic acid?
The IUPAC name of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid (CID 69135603) is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid?
The canonical SMILES for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid is C=CCC(O)(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-hydroxyhex-5-enoic acid?
The InChIKey is JMJOZXVLJHDOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O5/c1-4-5-10(16,11(12,13)8(14)15)7-6-17-9(2,3)18-7/h4,7,16H,1,5-6H2,2-3H3,(H,14,15).
What are the key properties of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid?
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid has a molecular weight of 266.24 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 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-hydroxyhex-5-enoic acid is sourced from PubChem (CID 69135603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).