CID 59449605

C24H16F26O4 — CID 59449605

IUPAC—
SMILES[CH]C(C)(CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H16F26O4/c1-9(10(51)53-6-4-13(25,26)15(29,30)17(33,34)19(37,38)21(41,42)23(45,46)47)8-12(2,3)11(52)54-7-5-14(27,28)16(31,32)18(35,36)20(39,40)22(43,44)24(48,49)50/h2H,1,4-8H2,3H3
InChIKeyOSZREJGENQKOTJ-UHFFFAOYSA-N
MW862.34 g/mol
LogP9.99
Rot. Bonds18

About CID 59449605

CID 59449605 (PubChem CID 59449605) has the molecular formula C24H16F26O4 and a molecular weight of 862.34 g/mol.

Molecular Properties

Compound NameCID 59449605
PubChem CID59449605
Molecular FormulaC24H16F26O4
Molecular Weight862.34 g/mol
Exact Mass862.06
IUPAC Name—
SMILES[CH]C(C)(CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H16F26O4/c1-9(10(51)53-6-4-13(25,26)15(29,30)17(33,34)19(37,38)21(41,42)23(45,46)47)8-12(2,3)11(52)54-7-5-14(27,28)16(31,32)18(35,36)20(39,40)22(43,44)24(48,49)50/h2H,1,4-8H2,3H3
InChIKeyOSZREJGENQKOTJ-UHFFFAOYSA-N
XLogP9.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.34
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-methylidenebutanedioate
CID 20678086
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-tricosafluoro-2-methylidenetetradecanoate
CID 54406577
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-hentetracontafluoro-2-methylidenetricosanoate
CID 54135075
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methylidenetridecanoate
CID 54321741
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptacosafluoro-2-methylidenehexadecanoate
CID 54570793
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 170852384
[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate
CID 2776206
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate
CID 88547820
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate
CID 89361424
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 88941429
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate
CID 88902065

Frequently Asked Questions

What is the IUPAC name of CID 59449605?
The IUPAC name of CID 59449605 (CID 59449605) is not available.
What is the SMILES notation for CID 59449605?
The canonical SMILES for CID 59449605 is [CH]C(C)(CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of CID 59449605?
The InChIKey is OSZREJGENQKOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F26O4/c1-9(10(51)53-6-4-13(25,26)15(29,30)17(33,34)19(37,38)21(41,42)23(45,46)47)8-12(2,3)11(52)54-7-5-14(27,28)16(31,32)18(35,36)20(39,40)22(43,44)24(48,49)50/h2H,1,4-8H2,3H3.
What are the key properties of CID 59449605?
CID 59449605 has a molecular weight of 862.34 g/mol, XLogP of 9.99, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59449605 is sourced from PubChem (CID 59449605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).