11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate

C37H39F17O4 — CID 101418978

IUPAC11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H39F17O4/c1-2-29(55)58-23-11-9-7-5-3-4-6-8-10-22-56-27-17-13-25(14-18-27)26-15-19-28(20-16-26)57-24-12-21-30(38,39)31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)36(50,51)37(52,53)54/h2,13-20H,1,3-12,21-24H2
InChIKeyQCKOVQYJRGRENP-UHFFFAOYSA-N
MW870.68 g/mol
LogP13.14
Rot. Bonds26

About 11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate

11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate (PubChem CID 101418978) has the molecular formula C37H39F17O4 and a molecular weight of 870.68 g/mol. Its IUPAC name is 11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate.

Molecular Properties

Compound Name11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate
PubChem CID101418978
Molecular FormulaC37H39F17O4
Molecular Weight870.68 g/mol
Exact Mass870.26
IUPAC Name11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H39F17O4/c1-2-29(55)58-23-11-9-7-5-3-4-6-8-10-22-56-27-17-13-25(14-18-27)26-15-19-28(20-16-26)57-24-12-21-30(38,39)31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)36(50,51)37(52,53)54/h2,13-20H,1,3-12,21-24H2
InChIKeyQCKOVQYJRGRENP-UHFFFAOYSA-N
XLogP13.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.68
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate with MolForge

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Related Compounds

10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-henicosafluorononadecyl prop-2-enoate
CID 175938284
7,7,8,8,9,9,10,10,10-nonafluorodecyl prop-2-enoate
CID 118106898
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate
CID 52991911
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637
6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
3-[4-(4-hydroxyphenyl)phenoxy]propyl prop-2-enoate
CID 144554090
2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-oxoacetaldehyde
CID 11786820

Frequently Asked Questions

What is the IUPAC name of 11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate?
The IUPAC name of 11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate (CID 101418978) is 11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate.
What is the SMILES notation for 11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate?
The canonical SMILES for 11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate?
The InChIKey is QCKOVQYJRGRENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F17O4/c1-2-29(55)58-23-11-9-7-5-3-4-6-8-10-22-56-27-17-13-25(14-18-27)26-15-19-28(20-16-26)57-24-12-21-30(38,39)31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)36(50,51)37(52,53)54/h2,13-20H,1,3-12,21-24H2.
What are the key properties of 11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate?
11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate has a molecular weight of 870.68 g/mol, XLogP of 13.14, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate is sourced from PubChem (CID 101418978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).