methyl 2-methylprop-2-enoate;2,2,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluoropropyl 2-methylprop-2-enoate

C19H23F9O6 — CID 170851576

IUPACmethyl 2-methylprop-2-enoate;2,2,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluoropropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCC(F)(F)C(F)(F)F.C=C(C)C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C7H7F5O2.C7H8F4O2.C5H8O2/c1-4(2)5(13)14-3-6(8,9)7(10,11)12;1-4(2)5(12)13-3-7(10,11)6(8)9;1-4(2)5(6)7-3/h1,3H2,2H3;6H,1,3H2,2H3;1H2,2-3H3
InChIKeyTXLKQCXLPOYBNR-UHFFFAOYSA-N
MW518.37 g/mol
LogP5.04
Rot. Bonds8

About methyl 2-methylprop-2-enoate;2,2,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluoropropyl 2-methylprop-2-enoate

methyl 2-methylprop-2-enoate;2,2,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluoropropyl 2-methylprop-2-enoate (PubChem CID 170851576) has the molecular formula C19H23F9O6 and a molecular weight of 518.37 g/mol. Its IUPAC name is methyl 2-methylprop-2-enoate;2,2,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluoropropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-methylprop-2-enoate;2,2,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluoropropyl 2-methylprop-2-enoate
PubChem CID170851576
Molecular FormulaC19H23F9O6
Molecular Weight518.37 g/mol
Exact Mass518.14
IUPAC Namemethyl 2-methylprop-2-enoate;2,2,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluoropropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCC(F)(F)C(F)(F)F.C=C(C)C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C7H7F5O2.C7H8F4O2.C5H8O2/c1-4(2)5(13)14-3-6(8,9)7(10,11)12;1-4(2)5(12)13-3-7(10,11)6(8)9;1-4(2)5(6)7-3/h1,3H2,2H3;6H,1,3H2,2H3;1H2,2-3H3
InChIKeyTXLKQCXLPOYBNR-UHFFFAOYSA-N
XLogP5.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.37
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylprop-2-enoate;2,2,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluoropropyl 2-methylprop-2-enoate?
The IUPAC name of methyl 2-methylprop-2-enoate;2,2,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluoropropyl 2-methylprop-2-enoate (CID 170851576) is methyl 2-methylprop-2-enoate;2,2,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluoropropyl 2-methylprop-2-enoate.
What is the SMILES notation for methyl 2-methylprop-2-enoate;2,2,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluoropropyl 2-methylprop-2-enoate?
The canonical SMILES for methyl 2-methylprop-2-enoate;2,2,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluoropropyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)OCC(F)(F)C(F)(F)F.C=C(C)C(=O)OCC(F)(F)C(F)F.
What is the InChIKey of methyl 2-methylprop-2-enoate;2,2,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluoropropyl 2-methylprop-2-enoate?
The InChIKey is TXLKQCXLPOYBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F5O2.C7H8F4O2.C5H8O2/c1-4(2)5(13)14-3-6(8,9)7(10,11)12;1-4(2)5(12)13-3-7(10,11)6(8)9;1-4(2)5(6)7-3/h1,3H2,2H3;6H,1,3H2,2H3;1H2,2-3H3.
What are the key properties of methyl 2-methylprop-2-enoate;2,2,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluoropropyl 2-methylprop-2-enoate?
methyl 2-methylprop-2-enoate;2,2,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluoropropyl 2-methylprop-2-enoate has a molecular weight of 518.37 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylprop-2-enoate;2,2,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;2,2,3,3-tetrafluoropropyl 2-methylprop-2-enoate is sourced from PubChem (CID 170851576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).