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

C15H20F2O5 — CID 69194028

IUPACprop-2-enyl 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoate
SMILESC=CCOC(=O)C(F)(F)C(O)C1COC(CC=C)(CC=C)O1
InChIInChI=1S/C15H20F2O5/c1-4-7-14(8-5-2)21-10-11(22-14)12(18)15(16,17)13(19)20-9-6-3/h4-6,11-12,18H,1-3,7-10H2
InChIKeyJPKPJVNSFXOHJD-UHFFFAOYSA-N
MW318.32 g/mol
LogP1.98
Rot. Bonds9

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

prop-2-enyl 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoate (PubChem CID 69194028) has the molecular formula C15H20F2O5 and a molecular weight of 318.32 g/mol. Its IUPAC name is prop-2-enyl 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoate
PubChem CID69194028
Molecular FormulaC15H20F2O5
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Nameprop-2-enyl 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoate
SMILESC=CCOC(=O)C(F)(F)C(O)C1COC(CC=C)(CC=C)O1
InChIInChI=1S/C15H20F2O5/c1-4-7-14(8-5-2)21-10-11(22-14)12(18)15(16,17)13(19)20-9-6-3/h4-6,11-12,18H,1-3,7-10H2
InChIKeyJPKPJVNSFXOHJD-UHFFFAOYSA-N
XLogP1.98
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 prop-2-enyl 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoate?
The IUPAC name of prop-2-enyl 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoate (CID 69194028) is prop-2-enyl 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoate.
What is the SMILES notation for prop-2-enyl 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoate?
The canonical SMILES for prop-2-enyl 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoate is C=CCOC(=O)C(F)(F)C(O)C1COC(CC=C)(CC=C)O1.
What is the InChIKey of prop-2-enyl 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoate?
The InChIKey is JPKPJVNSFXOHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O5/c1-4-7-14(8-5-2)21-10-11(22-14)12(18)15(16,17)13(19)20-9-6-3/h4-6,11-12,18H,1-3,7-10H2.
What are the key properties of prop-2-enyl 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoate?
prop-2-enyl 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoate has a molecular weight of 318.32 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoate is sourced from PubChem (CID 69194028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).