(4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate

C14H18F4O6 — CID 20668065

IUPAC(4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate
SMILESC=CC(=O)OCC(O)CC(F)(F)C(F)(F)CC(CO)OC(=O)C=C
InChIInChI=1S/C14H18F4O6/c1-3-11(21)23-8-9(20)5-13(15,16)14(17,18)6-10(7-19)24-12(22)4-2/h3-4,9-10,19-20H,1-2,5-8H2
InChIKeyMEGRFFYXRNCKNW-UHFFFAOYSA-N
MW358.28 g/mol
LogP1.22
Rot. Bonds11

About (4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate

(4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate (PubChem CID 20668065) has the molecular formula C14H18F4O6 and a molecular weight of 358.28 g/mol. Its IUPAC name is (4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate.

Molecular Properties

Compound Name(4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate
PubChem CID20668065
Molecular FormulaC14H18F4O6
Molecular Weight358.28 g/mol
Exact Mass358.10
IUPAC Name(4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate
SMILESC=CC(=O)OCC(O)CC(F)(F)C(F)(F)CC(CO)OC(=O)C=C
InChIInChI=1S/C14H18F4O6/c1-3-11(21)23-8-9(20)5-13(15,16)14(17,18)6-10(7-19)24-12(22)4-2/h3-4,9-10,19-20H,1-2,5-8H2
InChIKeyMEGRFFYXRNCKNW-UHFFFAOYSA-N
XLogP1.22
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate
CID 155788262
[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate
CID 97290991
[4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate
CID 21187250
[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
(4,4,5-trifluoro-2-prop-2-enoyloxypentyl) prop-2-enoate
CID 89335761
[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate
CID 20668050
[1-hydroxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] prop-2-enoate
CID 143704961
2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate
CID 162063074
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
(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
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-hydroxyundecan-2-yl) 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate
CID 54220239

Frequently Asked Questions

What is the IUPAC name of (4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate?
The IUPAC name of (4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate (CID 20668065) is (4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate.
What is the SMILES notation for (4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate?
The canonical SMILES for (4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate is C=CC(=O)OCC(O)CC(F)(F)C(F)(F)CC(CO)OC(=O)C=C.
What is the InChIKey of (4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate?
The InChIKey is MEGRFFYXRNCKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F4O6/c1-3-11(21)23-8-9(20)5-13(15,16)14(17,18)6-10(7-19)24-12(22)4-2/h3-4,9-10,19-20H,1-2,5-8H2.
What are the key properties of (4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate?
(4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate has a molecular weight of 358.28 g/mol, XLogP of 1.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate is sourced from PubChem (CID 20668065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).