[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methanol

C27H22F26O3 — CID 16744183

IUPAC[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methanol
SMILESOCc1cc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C27H22F26O3/c28-16(29,18(32,33)20(36,37)22(40,41)24(44,45)26(48,49)50)5-1-3-7-55-14-9-13(12-54)10-15(11-14)56-8-4-2-6-17(30,31)19(34,35)21(38,39)23(42,43)25(46,47)27(51,52)53/h9-11,54H,1-8,12H2
InChIKeyROGLBUQURYQARY-UHFFFAOYSA-N
MW888.42 g/mol
LogP11.75
Rot. Bonds21

About [3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methanol

[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methanol (PubChem CID 16744183) has the molecular formula C27H22F26O3 and a molecular weight of 888.42 g/mol. Its IUPAC name is [3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methanol.

Molecular Properties

Compound Name[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methanol
PubChem CID16744183
Molecular FormulaC27H22F26O3
Molecular Weight888.42 g/mol
Exact Mass888.12
IUPAC Name[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methanol
SMILESOCc1cc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C27H22F26O3/c28-16(29,18(32,33)20(36,37)22(40,41)24(44,45)26(48,49)50)5-1-3-7-55-14-9-13(12-54)10-15(11-14)56-8-4-2-6-17(30,31)19(34,35)21(38,39)23(42,43)25(46,47)27(51,52)53/h9-11,54H,1-8,12H2
InChIKeyROGLBUQURYQARY-UHFFFAOYSA-N
XLogP11.75
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.42
LogP ≤ 511.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methoxy]decane-1-thiol
CID 16744834
5-(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-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid
CID 101262473
3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoic acid;[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methanol;1-bromopentane;1-(chloromethyl)-3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzene;methyl 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoate;methyl 3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate;bis(methyl 3,5-dihydroxybenzoate)
CID 159952036
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene
CID 86232636
1-(3-bromo-3-phenylpropyl)-3,5-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzene
CID 102086907
(3,5-dipentoxyphenyl)methanol
CID 121005447
3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid
CID 101023715
1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
CID 12596031
dimethyl 5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzene-1,3-dicarboxylate
CID 52911532
2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium
CID 102181116
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-4-pentoxybenzene
CID 101359818
hexakis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl) triphenylene-2,3,6,7,10,11-hexacarboxylate
CID 177493979

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methanol?
The IUPAC name of [3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methanol (CID 16744183) is [3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methanol.
What is the SMILES notation for [3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methanol?
The canonical SMILES for [3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methanol is OCc1cc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methanol?
The InChIKey is ROGLBUQURYQARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F26O3/c28-16(29,18(32,33)20(36,37)22(40,41)24(44,45)26(48,49)50)5-1-3-7-55-14-9-13(12-54)10-15(11-14)56-8-4-2-6-17(30,31)19(34,35)21(38,39)23(42,43)25(46,47)27(51,52)53/h9-11,54H,1-8,12H2.
What are the key properties of [3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methanol?
[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methanol has a molecular weight of 888.42 g/mol, XLogP of 11.75, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methanol is sourced from PubChem (CID 16744183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).