(4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate

C13H18F2O6 — CID 155788262

IUPAC(4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate
SMILESC=CC(=O)OCC(O)CC(F)(F)CC(O)COC(=O)C=C
InChIInChI=1S/C13H18F2O6/c1-3-11(18)20-7-9(16)5-13(14,15)6-10(17)8-21-12(19)4-2/h3-4,9-10,16-17H,1-2,5-8H2
InChIKeyOFSNJKIQWPRLQY-UHFFFAOYSA-N
MW308.28 g/mol
LogP0.58
Rot. Bonds10

About (4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate

(4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate (PubChem CID 155788262) has the molecular formula C13H18F2O6 and a molecular weight of 308.28 g/mol. Its IUPAC name is (4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate.

Molecular Properties

Compound Name(4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate
PubChem CID155788262
Molecular FormulaC13H18F2O6
Molecular Weight308.28 g/mol
Exact Mass308.11
IUPAC Name(4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate
SMILESC=CC(=O)OCC(O)CC(F)(F)CC(O)COC(=O)C=C
InChIInChI=1S/C13H18F2O6/c1-3-11(18)20-7-9(16)5-13(14,15)6-10(17)8-21-12(19)4-2/h3-4,9-10,16-17H,1-2,5-8H2
InChIKeyOFSNJKIQWPRLQY-UHFFFAOYSA-N
XLogP0.58
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate
CID 97290991
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
(4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate
CID 20668065
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
[4,4,5,5,6,6,7,7,8,9,9,10,10,11,11,11-hexadecafluoro-2-hydroxy-8-(trifluoromethyl)undecyl] prop-2-enoate
CID 175231890
(2-hydroxy-3-sulfanylpropyl) prop-2-enoate
CID 90160037
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,12-dihydroxy-11-prop-2-enoyloxydodecyl) prop-2-enoate
CID 20668058
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
CID 176752228
2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate
CID 162063074
(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylpropanoate
CID 88553143
(4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-methylheptyl) prop-2-enoate;(3,3,4,4,5,6,6,6-octafluoro-5-methylhexyl) prop-2-enoate
CID 87772990

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate?
The IUPAC name of (4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate (CID 155788262) is (4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate.
What is the SMILES notation for (4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate?
The canonical SMILES for (4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate is C=CC(=O)OCC(O)CC(F)(F)CC(O)COC(=O)C=C.
What is the InChIKey of (4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate?
The InChIKey is OFSNJKIQWPRLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O6/c1-3-11(18)20-7-9(16)5-13(14,15)6-10(17)8-21-12(19)4-2/h3-4,9-10,16-17H,1-2,5-8H2.
What are the key properties of (4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate?
(4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate has a molecular weight of 308.28 g/mol, XLogP of 0.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate is sourced from PubChem (CID 155788262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).