3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate

C15H10F18O2 — CID 54159363

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H10F18O2/c1-5(2)6(34)35-4-3-8(18,19)10(22,23)12(26,27)14(30,31)15(32,33)13(28,29)11(24,25)9(20,21)7(16)17/h7H,1,3-4H2,2H3
InChIKeyONILOIDKTVMXLA-UHFFFAOYSA-N
MW564.21 g/mol
LogP6.84
Rot. Bonds12

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate (PubChem CID 54159363) has the molecular formula C15H10F18O2 and a molecular weight of 564.21 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate
PubChem CID54159363
Molecular FormulaC15H10F18O2
Molecular Weight564.21 g/mol
Exact Mass564.04
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H10F18O2/c1-5(2)6(34)35-4-3-8(18,19)10(22,23)12(26,27)14(30,31)15(32,33)13(28,29)11(24,25)9(20,21)7(16)17/h7H,1,3-4H2,2H3
InChIKeyONILOIDKTVMXLA-UHFFFAOYSA-N
XLogP6.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.21
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-tetracosafluoro-2-hydroxyhexadecyl) 2-methylprop-2-enoate
CID 139981052
[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
3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,12,12,12-nonadecafluorododecyl 2-methylprop-2-enoate
CID 122657841
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
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoro-2-hydroxyundecyl) 2-methylprop-2-enoate
CID 139918567
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinic acid
CID 86639890
3,3,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 2-methylprop-2-enoate
CID 122657835
[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate
CID 122423662
(4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
CID 139918530
[2,2,3,3,4,4,5,5,6,6-decafluoro-7-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
CID 87083622
1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-1,4-dioxobutane-2-sulfonic acid
CID 101241194
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate
CID 139714172

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate (CID 54159363) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate?
The InChIKey is ONILOIDKTVMXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F18O2/c1-5(2)6(34)35-4-3-8(18,19)10(22,23)12(26,27)14(30,31)15(32,33)13(28,29)11(24,25)9(20,21)7(16)17/h7H,1,3-4H2,2H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate has a molecular weight of 564.21 g/mol, XLogP of 6.84, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate is sourced from PubChem (CID 54159363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).