1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate

C24H19F17O4 — CID 161190885

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.C=C(C)C(=O)Oc1ccccc1
InChIInChI=1S/C14H9F17O2.C10H10O2/c1-5(2)6(32)33-14(30,31)13(28,29)12(26,27)11(24,25)10(22,23)9(20,21)7(15,16)3-4-8(17,18)19;1-8(2)10(11)12-9-6-4-3-5-7-9/h1,3-4H2,2H3;3-7H,1H2,2H3
InChIKeyUTRZJMXXGIFMPY-UHFFFAOYSA-N
MW694.38 g/mol
LogP9.02
Rot. Bonds12

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate (PubChem CID 161190885) has the molecular formula C24H19F17O4 and a molecular weight of 694.38 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate
PubChem CID161190885
Molecular FormulaC24H19F17O4
Molecular Weight694.38 g/mol
Exact Mass694.10
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.C=C(C)C(=O)Oc1ccccc1
InChIInChI=1S/C14H9F17O2.C10H10O2/c1-5(2)6(32)33-14(30,31)13(28,29)12(26,27)11(24,25)10(22,23)9(20,21)7(15,16)3-4-8(17,18)19;1-8(2)10(11)12-9-6-4-3-5-7-9/h1,3-4H2,2H3;3-7H,1H2,2H3
InChIKeyUTRZJMXXGIFMPY-UHFFFAOYSA-N
XLogP9.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.38
LogP ≤ 59.02
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate with MolForge

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate
CID 168875432
1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl acetate
CID 89413806
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 5,5,5-trifluoro-2-methylpent-2-enoate
CID 151533404
[4-(phenoxycarbonylamino)phenyl] 2-methylprop-2-enoate
CID 19076921
(1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate
CID 139631410
phenyl 2-(trifluoromethyl)prop-2-enoate
CID 11413270
phenyl 2-methylprop-2-enoate;phenyl prop-2-enoate
CID 20561455
phenyl 2-methylprop-2-enoate;styrene
CID 22227486
ethyl dihydrogen phosphate;phenyl 2-methylprop-2-enoate
CID 70555588
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
[1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-8-(2,2,2-trifluoroethyl)undecyl] 2-methylprop-2-enoate
CID 151782399

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate (CID 161190885) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.C=C(C)C(=O)Oc1ccccc1.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate?
The InChIKey is UTRZJMXXGIFMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F17O2.C10H10O2/c1-5(2)6(32)33-14(30,31)13(28,29)12(26,27)11(24,25)10(22,23)9(20,21)7(15,16)3-4-8(17,18)19;1-8(2)10(11)12-9-6-4-3-5-7-9/h1,3-4H2,2H3;3-7H,1H2,2H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate has a molecular weight of 694.38 g/mol, XLogP of 9.02, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate is sourced from PubChem (CID 161190885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).