[1,1,1,7,7,7-hexafluoro-6-hydroxy-2,6-bis(trifluoromethyl)heptan-2-yl] 2-(trifluoromethyl)prop-2-enoate

C13H9F15O3 — CID 21041941

IUPAC[1,1,1,7,7,7-hexafluoro-6-hydroxy-2,6-bis(trifluoromethyl)heptan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(CCCC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H9F15O3/c1-5(9(14,15)16)6(29)31-8(12(23,24)25,13(26,27)28)4-2-3-7(30,10(17,18)19)11(20,21)22/h30H,1-4H2
InChIKeyPLAUGUYRVIEQEN-UHFFFAOYSA-N
MW498.18 g/mol
LogP5.54
Rot. Bonds6

About [1,1,1,7,7,7-hexafluoro-6-hydroxy-2,6-bis(trifluoromethyl)heptan-2-yl] 2-(trifluoromethyl)prop-2-enoate

[1,1,1,7,7,7-hexafluoro-6-hydroxy-2,6-bis(trifluoromethyl)heptan-2-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 21041941) has the molecular formula C13H9F15O3 and a molecular weight of 498.18 g/mol. Its IUPAC name is [1,1,1,7,7,7-hexafluoro-6-hydroxy-2,6-bis(trifluoromethyl)heptan-2-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[1,1,1,7,7,7-hexafluoro-6-hydroxy-2,6-bis(trifluoromethyl)heptan-2-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID21041941
Molecular FormulaC13H9F15O3
Molecular Weight498.18 g/mol
Exact Mass498.03
IUPAC Name[1,1,1,7,7,7-hexafluoro-6-hydroxy-2,6-bis(trifluoromethyl)heptan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(CCCC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H9F15O3/c1-5(9(14,15)16)6(29)31-8(12(23,24)25,13(26,27)28)4-2-3-7(30,10(17,18)19)11(20,21)22/h30H,1-4H2
InChIKeyPLAUGUYRVIEQEN-UHFFFAOYSA-N
XLogP5.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.18
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,7,7,7-hexafluoro-6-hydroxy-2,6-bis(trifluoromethyl)heptan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [1,1,1,7,7,7-hexafluoro-6-hydroxy-2,6-bis(trifluoromethyl)heptan-2-yl] 2-(trifluoromethyl)prop-2-enoate (CID 21041941) is [1,1,1,7,7,7-hexafluoro-6-hydroxy-2,6-bis(trifluoromethyl)heptan-2-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [1,1,1,7,7,7-hexafluoro-6-hydroxy-2,6-bis(trifluoromethyl)heptan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [1,1,1,7,7,7-hexafluoro-6-hydroxy-2,6-bis(trifluoromethyl)heptan-2-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(CCCC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,7,7,7-hexafluoro-6-hydroxy-2,6-bis(trifluoromethyl)heptan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is PLAUGUYRVIEQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F15O3/c1-5(9(14,15)16)6(29)31-8(12(23,24)25,13(26,27)28)4-2-3-7(30,10(17,18)19)11(20,21)22/h30H,1-4H2.
What are the key properties of [1,1,1,7,7,7-hexafluoro-6-hydroxy-2,6-bis(trifluoromethyl)heptan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
[1,1,1,7,7,7-hexafluoro-6-hydroxy-2,6-bis(trifluoromethyl)heptan-2-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 498.18 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,7,7,7-hexafluoro-6-hydroxy-2,6-bis(trifluoromethyl)heptan-2-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 21041941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).