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

C9H12F2O5 — CID 68568834

IUPAC3-(1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid
SMILESC=CCC(O)(C1OCCO1)C(F)(F)C(=O)O
InChIInChI=1S/C9H12F2O5/c1-2-3-8(14,7-15-4-5-16-7)9(10,11)6(12)13/h2,7,14H,1,3-5H2,(H,12,13)
InChIKeyGIRDLMZVPFZPNM-UHFFFAOYSA-N
MW238.19 g/mol
LogP0.39
Rot. Bonds5

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

3-(1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid (PubChem CID 68568834) has the molecular formula C9H12F2O5 and a molecular weight of 238.19 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid
PubChem CID68568834
Molecular FormulaC9H12F2O5
Molecular Weight238.19 g/mol
Exact Mass238.07
IUPAC Name3-(1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid
SMILESC=CCC(O)(C1OCCO1)C(F)(F)C(=O)O
InChIInChI=1S/C9H12F2O5/c1-2-3-8(14,7-15-4-5-16-7)9(10,11)6(12)13/h2,7,14H,1,3-5H2,(H,12,13)
InChIKeyGIRDLMZVPFZPNM-UHFFFAOYSA-N
XLogP0.39
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 50.39
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-(1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid?
The IUPAC name of 3-(1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid (CID 68568834) is 3-(1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid is C=CCC(O)(C1OCCO1)C(F)(F)C(=O)O.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid?
The InChIKey is GIRDLMZVPFZPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O5/c1-2-3-8(14,7-15-4-5-16-7)9(10,11)6(12)13/h2,7,14H,1,3-5H2,(H,12,13).
What are the key properties of 3-(1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid?
3-(1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid has a molecular weight of 238.19 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid is sourced from PubChem (CID 68568834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).