[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate

C11H9F11O3 — CID 97290991

IUPAC[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate
SMILESC=CC(=O)OC[C@H](O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F11O3/c1-2-6(24)25-4-5(23)3-7(12,13)9(15,16)8(14,10(17,18)19)11(20,21)22/h2,5,23H,1,3-4H2/t5-/m1/s1
InChIKeyUMWCHHTXFDYJDZ-RXMQYKEDSA-N
MW398.17 g/mol
LogP3.57
Rot. Bonds7

About [(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate

[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate (PubChem CID 97290991) has the molecular formula C11H9F11O3 and a molecular weight of 398.17 g/mol. Its IUPAC name is [(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate.

Molecular Properties

Compound Name[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate
PubChem CID97290991
Molecular FormulaC11H9F11O3
Molecular Weight398.17 g/mol
Exact Mass398.04
IUPAC Name[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate
SMILESC=CC(=O)OC[C@H](O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F11O3/c1-2-6(24)25-4-5(23)3-7(12,13)9(15,16)8(14,10(17,18)19)11(20,21)22/h2,5,23H,1,3-4H2/t5-/m1/s1
InChIKeyUMWCHHTXFDYJDZ-RXMQYKEDSA-N
XLogP3.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.17
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate with MolForge

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Related Compounds

2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate
CID 162063074
[4,4,5,5,6,6,7,7,8,9,9,10,10,11,11,11-hexadecafluoro-2-hydroxy-8-(trifluoromethyl)undecyl] prop-2-enoate
CID 175231890
(4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate
CID 155788262
(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-dodecafluoro-2,12-dihydroxy-11-prop-2-enoyloxydodecyl) prop-2-enoate
CID 20668058
[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
CID 97290989
(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
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-fluoroprop-2-enoate
CID 87905801
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-methylprop-2-enoate
CID 2776226
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
CID 176752228

Frequently Asked Questions

What is the IUPAC name of [(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate?
The IUPAC name of [(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate (CID 97290991) is [(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate.
What is the SMILES notation for [(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate?
The canonical SMILES for [(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate is C=CC(=O)OC[C@H](O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate?
The InChIKey is UMWCHHTXFDYJDZ-RXMQYKEDSA-N. The full InChI is InChI=1S/C11H9F11O3/c1-2-6(24)25-4-5(23)3-7(12,13)9(15,16)8(14,10(17,18)19)11(20,21)22/h2,5,23H,1,3-4H2/t5-/m1/s1.
What are the key properties of [(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate?
[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate has a molecular weight of 398.17 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate is sourced from PubChem (CID 97290991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).