CID 58536587

C13H11F10O7 — CID 58536587

IUPAC—
SMILESC=CC(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)OC(F)(F)COC(=O)[CH]C
InChIInChI=1S/C13H11F10O7/c1-3-7(24)26-5-9(14,15)28-11(18,19)12(20,21)30-13(22,23)29-10(16,17)6-27-8(25)4-2/h3-4H,1,5-6H2,2H3
InChIKeyFDBKUYHRTKQULC-UHFFFAOYSA-N
MW469.20 g/mol
LogP3.45
Rot. Bonds13

About CID 58536587

CID 58536587 (PubChem CID 58536587) has the molecular formula C13H11F10O7 and a molecular weight of 469.20 g/mol.

Molecular Properties

Compound NameCID 58536587
PubChem CID58536587
Molecular FormulaC13H11F10O7
Molecular Weight469.20 g/mol
Exact Mass469.03
IUPAC Name—
SMILESC=CC(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)OC(F)(F)COC(=O)[CH]C
InChIInChI=1S/C13H11F10O7/c1-3-7(24)26-5-9(14,15)28-11(18,19)12(20,21)30-13(22,23)29-10(16,17)6-27-8(25)4-2/h3-4H,1,5-6H2,2H3
InChIKeyFDBKUYHRTKQULC-UHFFFAOYSA-N
XLogP3.45
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.20
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[(1,1-difluoro-2-prop-2-enoyloxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate
CID 87065443
[2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate
CID 140957950
[2-[[2-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethyl] 2-methylpropanoate
CID 58536590
molecular hydrogen;prop-2-enoyloxymethyl 6-[7-[[2-[2-[[1,1-difluoro-2-[7-[[6-oxo-6-(prop-2-enoyloxymethoxy)hexoxy]carbonylamino]heptylcarbamoyloxy]ethoxy]-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]heptylcarbamoyloxy]hexanoate
CID 159622060
[2-[2-[2-[difluoro(1,1,2,2,2-pentafluoroethoxy)methoxy]-1,1,2,3,3,3-hexafluoropropoxy]-1,1,2,3,3,3-hexafluoropropoxy]-2,3,3,3-tetrafluoropropyl] prop-2-enoate
CID 137451006
[2-[2-[3-[[3-[2-(1,1-difluoro-2-prop-2-enoyloxyethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3-difluoropropoxy]-phenylphosphoryl]oxy-1,1-difluoropropoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate
CID 176728156
(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate
CID 58173753
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
[3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-prop-2-enoyloxy-2,2,9,9-tetrakis(prop-2-enoyloxymethyl)decyl] prop-2-enoate
CID 118919135
prop-2-enoyloxymethyl 6-[[3-[[2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]carbonylamino]cyclohexyl]carbamoyloxy]hexanoate
CID 154595641
2-methylbut-2-enoic acid;2,2,2-trifluoroethyl prop-2-enoate
CID 87690665
[2,2,3,3-tetrafluoro-3-[2-fluoro-2,3-bis(1,1,2,2-tetrafluoro-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate
CID 58122137

Frequently Asked Questions

What is the IUPAC name of CID 58536587?
The IUPAC name of CID 58536587 (CID 58536587) is not available.
What is the SMILES notation for CID 58536587?
The canonical SMILES for CID 58536587 is C=CC(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)OC(F)(F)COC(=O)[CH]C.
What is the InChIKey of CID 58536587?
The InChIKey is FDBKUYHRTKQULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F10O7/c1-3-7(24)26-5-9(14,15)28-11(18,19)12(20,21)30-13(22,23)29-10(16,17)6-27-8(25)4-2/h3-4H,1,5-6H2,2H3.
What are the key properties of CID 58536587?
CID 58536587 has a molecular weight of 469.20 g/mol, XLogP of 3.45, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58536587 is sourced from PubChem (CID 58536587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).