2-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]ethyl 2-methylprop-2-enoate

C19H19F9O3 — CID 88559938

IUPAC2-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C19H19F9O3/c1-12(2)15(29)31-11-8-13-4-6-14(7-5-13)30-10-3-9-16(20,21)17(22,23)18(24,25)19(26,27)28/h4-7H,1,3,8-11H2,2H3
InChIKeySTYPOIBXCGLSHE-UHFFFAOYSA-N
MW466.34 g/mol
LogP5.98
Rot. Bonds11

About 2-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]ethyl 2-methylprop-2-enoate

2-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 88559938) has the molecular formula C19H19F9O3 and a molecular weight of 466.34 g/mol. Its IUPAC name is 2-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]ethyl 2-methylprop-2-enoate
PubChem CID88559938
Molecular FormulaC19H19F9O3
Molecular Weight466.34 g/mol
Exact Mass466.12
IUPAC Name2-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C19H19F9O3/c1-12(2)15(29)31-11-8-13-4-6-14(7-5-13)30-10-3-9-16(20,21)17(22,23)18(24,25)19(26,27)28/h4-7H,1,3,8-11H2,2H3
InChIKeySTYPOIBXCGLSHE-UHFFFAOYSA-N
XLogP5.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.34
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

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-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]ethoxy]phenyl]ethoxycarbonylamino]propyl 2-methylprop-2-enoate
CID 118331503
6-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]propanoyloxy]phenyl]propan-2-yl]phenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 121308049
2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 100958381
2-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118331491
bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate
CID 129197747
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
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
2-[4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenyl]butoxy]ethyl 2-methylprop-2-enoate
CID 59156117
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene
CID 54588144
3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
CID 23544685
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]ethyl 2-methylprop-2-enoate (CID 88559938) is 2-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is STYPOIBXCGLSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F9O3/c1-12(2)15(29)31-11-8-13-4-6-14(7-5-13)30-10-3-9-16(20,21)17(22,23)18(24,25)19(26,27)28/h4-7H,1,3,8-11H2,2H3.
What are the key properties of 2-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]ethyl 2-methylprop-2-enoate?
2-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 466.34 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 88559938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).