(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate

C15H17FO4 — CID 6223705

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC1(C)OCC(COC(=O)/C=C/c2ccc(F)cc2)O1
InChIInChI=1S/C15H17FO4/c1-15(2)19-10-13(20-15)9-18-14(17)8-5-11-3-6-12(16)7-4-11/h3-8,13H,9-10H2,1-2H3/b8-5+
InChIKeyGKHBIUYXHMYLGR-VMPITWQZSA-N
MW280.30 g/mol
LogP2.53
Rot. Bonds4

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 6223705) has the molecular formula C15H17FO4 and a molecular weight of 280.30 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID6223705
Molecular FormulaC15H17FO4
Molecular Weight280.30 g/mol
Exact Mass280.11
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC1(C)OCC(COC(=O)/C=C/c2ccc(F)cc2)O1
InChIInChI=1S/C15H17FO4/c1-15(2)19-10-13(20-15)9-18-14(17)8-5-11-3-6-12(16)7-4-11/h3-8,13H,9-10H2,1-2H3/b8-5+
InChIKeyGKHBIUYXHMYLGR-VMPITWQZSA-N
XLogP2.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Isopropyl Cinnamate
CID 5273464
Tetrahydrofurfuryl cinnamate
CID 6232217
5-(4-Fluorobenzylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 367068
Sec-butyl cinnamate
CID 5273466
Ethyl 3-(3-fluorophenyl)acrylate
CID 5373048
Ethyl 3-(4-fluorophenyl)acrylate
CID 5373059
Cinnamic Acid Isopropyl Ester
CID 24521
1-Methylethyl (2Z)-3-phenyl-2-propenoate
CID 11830220
[(2R,3S)-6-oxo-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-3-yl] acetate
CID 56673719
[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 162670908
ethyl (Z)-2-fluoro-3-(4-fluorophenyl)prop-2-enoate
CID 5376018
(2R)-2-[(E)-2-(4-fluorophenyl)ethenyl]-2,3-dihydropyran-6-one
CID 137648168

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate (CID 6223705) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate is CC1(C)OCC(COC(=O)/C=C/c2ccc(F)cc2)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is GKHBIUYXHMYLGR-VMPITWQZSA-N. The full InChI is InChI=1S/C15H17FO4/c1-15(2)19-10-13(20-15)9-18-14(17)8-5-11-3-6-12(16)7-4-11/h3-8,13H,9-10H2,1-2H3/b8-5+.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 280.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 6223705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).