(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

C21H22F16O5 — CID 87772990

IUPAC(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
SMILESC=CC(=O)OCC(O)CC(F)(F)C(F)(F)C(C)(F)C(F)(F)F.C=CC(=O)OCCC(F)(F)C(F)(F)C(C)(F)C(F)(F)F
InChIInChI=1S/C11H12F8O3.C10H10F8O2/c1-3-7(21)22-5-6(20)4-9(13,14)10(15,16)8(2,12)11(17,18)19;1-3-6(19)20-5-4-8(12,13)9(14,15)7(2,11)10(16,17)18/h3,6,20H,1,4-5H2,2H3;3H,1,4-5H2,2H3
InChIKeyWKJWNPVAWDJNGP-UHFFFAOYSA-N
MW658.37 g/mol
LogP6.69
Rot. Bonds13

About (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

(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 (PubChem CID 87772990) has the molecular formula C21H22F16O5 and a molecular weight of 658.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87772990
Molecular FormulaC21H22F16O5
Molecular Weight658.37 g/mol
Exact Mass658.12
IUPAC Name(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
SMILESC=CC(=O)OCC(O)CC(F)(F)C(F)(F)C(C)(F)C(F)(F)F.C=CC(=O)OCCC(F)(F)C(F)(F)C(C)(F)C(F)(F)F
InChIInChI=1S/C11H12F8O3.C10H10F8O2/c1-3-7(21)22-5-6(20)4-9(13,14)10(15,16)8(2,12)11(17,18)19;1-3-6(19)20-5-4-8(12,13)9(14,15)7(2,11)10(16,17)18/h3,6,20H,1,4-5H2,2H3;3H,1,4-5H2,2H3
InChIKeyWKJWNPVAWDJNGP-UHFFFAOYSA-N
XLogP6.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.37
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
[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-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate
CID 162063074
(4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate
CID 155788262
(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
[7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate
CID 172511249
3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate
CID 87121766
3,3-difluorobutyl prop-2-enoate
CID 139844098
(4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate
CID 20668065
bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoro-2-hydroxyheptadecyl) (Z)-but-2-enedioate
CID 102118584
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-8-prop-2-enoyloxyoctyl) prop-2-enoate
CID 175891344

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)OCC(O)CC(F)(F)C(F)(F)C(C)(F)C(F)(F)F.C=CC(=O)OCCC(F)(F)C(F)(F)C(C)(F)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is WKJWNPVAWDJNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F8O3.C10H10F8O2/c1-3-7(21)22-5-6(20)4-9(13,14)10(15,16)8(2,12)11(17,18)19;1-3-6(19)20-5-4-8(12,13)9(14,15)7(2,11)10(16,17)18/h3,6,20H,1,4-5H2,2H3;3H,1,4-5H2,2H3.
What are the key properties of (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?
(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 has a molecular weight of 658.37 g/mol, XLogP of 6.69, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87772990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).