3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid

C12H16F2O5 — CID 69021115

IUPAC3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid
SMILESC=CCC1(CC=C)OCC(C(O)C(F)(F)C(=O)O)O1
InChIInChI=1S/C12H16F2O5/c1-3-5-11(6-4-2)18-7-8(19-11)9(15)12(13,14)10(16)17/h3-4,8-9,15H,1-2,5-7H2,(H,16,17)
InChIKeyAMWVKXYWDFUIFK-UHFFFAOYSA-N
MW278.25 g/mol
LogP1.33
Rot. Bonds7

About 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid

3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid (PubChem CID 69021115) has the molecular formula C12H16F2O5 and a molecular weight of 278.25 g/mol. Its IUPAC name is 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid
PubChem CID69021115
Molecular FormulaC12H16F2O5
Molecular Weight278.25 g/mol
Exact Mass278.10
IUPAC Name3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid
SMILESC=CCC1(CC=C)OCC(C(O)C(F)(F)C(=O)O)O1
InChIInChI=1S/C12H16F2O5/c1-3-5-11(6-4-2)18-7-8(19-11)9(15)12(13,14)10(16)17/h3-4,8-9,15H,1-2,5-7H2,(H,16,17)
InChIKeyAMWVKXYWDFUIFK-UHFFFAOYSA-N
XLogP1.33
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 51.33
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-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid?
The IUPAC name of 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid (CID 69021115) is 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid.
What is the SMILES notation for 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid?
The canonical SMILES for 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid is C=CCC1(CC=C)OCC(C(O)C(F)(F)C(=O)O)O1.
What is the InChIKey of 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid?
The InChIKey is AMWVKXYWDFUIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O5/c1-3-5-11(6-4-2)18-7-8(19-11)9(15)12(13,14)10(16)17/h3-4,8-9,15H,1-2,5-7H2,(H,16,17).
What are the key properties of 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid?
3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid has a molecular weight of 278.25 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid is sourced from PubChem (CID 69021115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).