3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxyhex-5-enoic acid

C15H20F2O5 — CID 69194031

IUPAC3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxyhex-5-enoic acid
SMILESC=CCC1(CC=C)OCC(C(O)(CC=C)C(F)(F)C(=O)O)O1
InChIInChI=1S/C15H20F2O5/c1-4-7-13(8-5-2)21-10-11(22-13)14(20,9-6-3)15(16,17)12(18)19/h4-6,11,20H,1-3,7-10H2,(H,18,19)
InChIKeyXONTUOJZVCTSPA-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.28
Rot. Bonds9

About 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxyhex-5-enoic acid

3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxyhex-5-enoic acid (PubChem CID 69194031) has the molecular formula C15H20F2O5 and a molecular weight of 318.32 g/mol. Its IUPAC name is 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxyhex-5-enoic acid.

Molecular Properties

Compound Name3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxyhex-5-enoic acid
PubChem CID69194031
Molecular FormulaC15H20F2O5
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxyhex-5-enoic acid
SMILESC=CCC1(CC=C)OCC(C(O)(CC=C)C(F)(F)C(=O)O)O1
InChIInChI=1S/C15H20F2O5/c1-4-7-13(8-5-2)21-10-11(22-13)14(20,9-6-3)15(16,17)12(18)19/h4-6,11,20H,1-3,7-10H2,(H,18,19)
InChIKeyXONTUOJZVCTSPA-UHFFFAOYSA-N
XLogP2.28
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.28
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-hydroxyhex-5-enoic acid?
The IUPAC name of 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxyhex-5-enoic acid (CID 69194031) is 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxyhex-5-enoic acid.
What is the SMILES notation for 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxyhex-5-enoic acid?
The canonical SMILES for 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxyhex-5-enoic acid is C=CCC1(CC=C)OCC(C(O)(CC=C)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-hydroxyhex-5-enoic acid?
The InChIKey is XONTUOJZVCTSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O5/c1-4-7-13(8-5-2)21-10-11(22-13)14(20,9-6-3)15(16,17)12(18)19/h4-6,11,20H,1-3,7-10H2,(H,18,19).
What are the key properties of 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxyhex-5-enoic acid?
3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxyhex-5-enoic acid has a molecular weight of 318.32 g/mol, XLogP of 2.28, 9 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-hydroxyhex-5-enoic acid is sourced from PubChem (CID 69194031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).