1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

C20H13F21O5 — CID 175549981

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=CC(=O)OC(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)C(F)(F)F
InChIInChI=1S/C13H3F21O2.C7H10O3/c1-2-3(35)36-13(33,34)11(28,29)9(24,25)7(20,21)5(16,17)4(14,15)6(18,19)8(22,23)10(26,27)12(30,31)32;1-5(2)7(8)10-4-6-3-9-6/h2H,1H2;6H,1,3-4H2,2H3
InChIKeyWBQKOHFWCPWOSI-UHFFFAOYSA-N
MW732.28 g/mol
LogP7.46
Rot. Bonds13

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 175549981) has the molecular formula C20H13F21O5 and a molecular weight of 732.28 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID175549981
Molecular FormulaC20H13F21O5
Molecular Weight732.28 g/mol
Exact Mass732.04
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=CC(=O)OC(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)C(F)(F)F
InChIInChI=1S/C13H3F21O2.C7H10O3/c1-2-3(35)36-13(33,34)11(28,29)9(24,25)7(20,21)5(16,17)4(14,15)6(18,19)8(22,23)10(26,27)12(30,31)32;1-5(2)7(8)10-4-6-3-9-6/h2H,1H2;6H,1,3-4H2,2H3
InChIKeyWBQKOHFWCPWOSI-UHFFFAOYSA-N
XLogP7.46
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.28
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 175549981) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.C=CC(=O)OC(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)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is WBQKOHFWCPWOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3F21O2.C7H10O3/c1-2-3(35)36-13(33,34)11(28,29)9(24,25)7(20,21)5(16,17)4(14,15)6(18,19)8(22,23)10(26,27)12(30,31)32;1-5(2)7(8)10-4-6-3-9-6/h2H,1H2;6H,1,3-4H2,2H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 732.28 g/mol, XLogP of 7.46, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 175549981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).