2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethyl 2-methylprop-2-enoate;prop-2-enoic acid

C26H35F9O10 — CID 162088055

IUPAC2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethyl 2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCO.C=C(C)C(=O)OCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.C=CC(=O)O
InChIInChI=1S/C12H13F9O3.C6H10O3.C5H8O2.C3H4O2/c1-7(2)8(22)24-6-5-23-4-3-9(13,14)10(15,16)11(17,18)12(19,20)21;1-5(2)6(8)9-4-3-7;1-4(2)5(6)7-3;1-2-3(4)5/h1,3-6H2,2H3;7H,1,3-4H2,2H3;1H2,2-3H3;2H,1H2,(H,4,5)
InChIKeyZDFRCGITFHIEII-UHFFFAOYSA-N
MW678.54 g/mol
LogP5.07
Rot. Bonds14

About 2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethyl 2-methylprop-2-enoate;prop-2-enoic acid

2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethyl 2-methylprop-2-enoate;prop-2-enoic acid (PubChem CID 162088055) has the molecular formula C26H35F9O10 and a molecular weight of 678.54 g/mol. Its IUPAC name is 2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethyl 2-methylprop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Name2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethyl 2-methylprop-2-enoate;prop-2-enoic acid
PubChem CID162088055
Molecular FormulaC26H35F9O10
Molecular Weight678.54 g/mol
Exact Mass678.21
IUPAC Name2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethyl 2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCO.C=C(C)C(=O)OCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.C=CC(=O)O
InChIInChI=1S/C12H13F9O3.C6H10O3.C5H8O2.C3H4O2/c1-7(2)8(22)24-6-5-23-4-3-9(13,14)10(15,16)11(17,18)12(19,20)21;1-5(2)6(8)9-4-3-7;1-4(2)5(6)7-3;1-2-3(4)5/h1,3-6H2,2H3;7H,1,3-4H2,2H3;1H2,2-3H3;2H,1H2,(H,4,5)
InChIKeyZDFRCGITFHIEII-UHFFFAOYSA-N
XLogP5.07
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.54
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-hydroxypropyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 161474315
2-hydroxyethyl 2-methylprop-2-enoate;nonakis(methyl 2-methylprop-2-enoate)
CID 173405157
2-(3,3,3-trifluoropropoxy)ethyl 2-methylprop-2-enoate
CID 121324189
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
2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 19001742
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate
CID 160886159
bis(2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate);bis(2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate)
CID 160660181
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 159354100
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;2-hydroxyethyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 173303498
2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecoxy)ethoxy]ethanol
CID 162396467
2-[2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139594470

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethyl 2-methylprop-2-enoate;prop-2-enoic acid?
The IUPAC name of 2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethyl 2-methylprop-2-enoate;prop-2-enoic acid (CID 162088055) is 2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethyl 2-methylprop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for 2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethyl 2-methylprop-2-enoate;prop-2-enoic acid?
The canonical SMILES for 2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethyl 2-methylprop-2-enoate;prop-2-enoic acid is C=C(C)C(=O)OC.C=C(C)C(=O)OCCO.C=C(C)C(=O)OCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.C=CC(=O)O.
What is the InChIKey of 2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethyl 2-methylprop-2-enoate;prop-2-enoic acid?
The InChIKey is ZDFRCGITFHIEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F9O3.C6H10O3.C5H8O2.C3H4O2/c1-7(2)8(22)24-6-5-23-4-3-9(13,14)10(15,16)11(17,18)12(19,20)21;1-5(2)6(8)9-4-3-7;1-4(2)5(6)7-3;1-2-3(4)5/h1,3-6H2,2H3;7H,1,3-4H2,2H3;1H2,2-3H3;2H,1H2,(H,4,5).
What are the key properties of 2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethyl 2-methylprop-2-enoate;prop-2-enoic acid?
2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethyl 2-methylprop-2-enoate;prop-2-enoic acid has a molecular weight of 678.54 g/mol, XLogP of 5.07, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethyl 2-methylprop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 162088055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).