2-hydroxyethyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;(3,3,4,4-tetrafluoro-4-prop-2-enoyloxybutyl) prop-2-enoate

C38H62F4O9 — CID 87121770

IUPAC2-hydroxyethyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;(3,3,4,4-tetrafluoro-4-prop-2-enoyloxybutyl) prop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.C=C(C)C(=O)OCCO.C=CC(=O)OCCC(F)(F)C(F)(F)OC(=O)C=C
InChIInChI=1S/C22H42O2.C10H10F4O4.C6H10O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-3-7(15)17-6-5-9(11,12)10(13,14)18-8(16)4-2;1-5(2)6(8)9-4-3-7/h2,4-20H2,1,3H3;3-4H,1-2,5-6H2;7H,1,3-4H2,2H3
InChIKeyNLMLMKWGLURSDF-UHFFFAOYSA-N
MW738.90 g/mol
LogP9.53
Rot. Bonds28

About 2-hydroxyethyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;(3,3,4,4-tetrafluoro-4-prop-2-enoyloxybutyl) prop-2-enoate

2-hydroxyethyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;(3,3,4,4-tetrafluoro-4-prop-2-enoyloxybutyl) prop-2-enoate (PubChem CID 87121770) has the molecular formula C38H62F4O9 and a molecular weight of 738.90 g/mol. Its IUPAC name is 2-hydroxyethyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;(3,3,4,4-tetrafluoro-4-prop-2-enoyloxybutyl) prop-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;(3,3,4,4-tetrafluoro-4-prop-2-enoyloxybutyl) prop-2-enoate
PubChem CID87121770
Molecular FormulaC38H62F4O9
Molecular Weight738.90 g/mol
Exact Mass738.43
IUPAC Name2-hydroxyethyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;(3,3,4,4-tetrafluoro-4-prop-2-enoyloxybutyl) prop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.C=C(C)C(=O)OCCO.C=CC(=O)OCCC(F)(F)C(F)(F)OC(=O)C=C
InChIInChI=1S/C22H42O2.C10H10F4O4.C6H10O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-3-7(15)17-6-5-9(11,12)10(13,14)18-8(16)4-2;1-5(2)6(8)9-4-3-7/h2,4-20H2,1,3H3;3-4H,1-2,5-6H2;7H,1,3-4H2,2H3
InChIKeyNLMLMKWGLURSDF-UHFFFAOYSA-N
XLogP9.53
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.90
LogP ≤ 59.53
H-Bond Donors ≤ 51
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

2-hydroxyethyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 87841957
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate
CID 158734607
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 159958630
2-hydroxyethyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 22757411
tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;hexyl prop-2-enoate
CID 174799146
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 158889413
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;(3,3,4,4-tetrafluoro-4-prop-2-enoyloxybutyl) prop-2-enoate?
The IUPAC name of 2-hydroxyethyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;(3,3,4,4-tetrafluoro-4-prop-2-enoyloxybutyl) prop-2-enoate (CID 87121770) is 2-hydroxyethyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;(3,3,4,4-tetrafluoro-4-prop-2-enoyloxybutyl) prop-2-enoate.
What is the SMILES notation for 2-hydroxyethyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;(3,3,4,4-tetrafluoro-4-prop-2-enoyloxybutyl) prop-2-enoate?
The canonical SMILES for 2-hydroxyethyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;(3,3,4,4-tetrafluoro-4-prop-2-enoyloxybutyl) prop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.C=C(C)C(=O)OCCO.C=CC(=O)OCCC(F)(F)C(F)(F)OC(=O)C=C.
What is the InChIKey of 2-hydroxyethyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;(3,3,4,4-tetrafluoro-4-prop-2-enoyloxybutyl) prop-2-enoate?
The InChIKey is NLMLMKWGLURSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2.C10H10F4O4.C6H10O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-3-7(15)17-6-5-9(11,12)10(13,14)18-8(16)4-2;1-5(2)6(8)9-4-3-7/h2,4-20H2,1,3H3;3-4H,1-2,5-6H2;7H,1,3-4H2,2H3.
What are the key properties of 2-hydroxyethyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;(3,3,4,4-tetrafluoro-4-prop-2-enoyloxybutyl) prop-2-enoate?
2-hydroxyethyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;(3,3,4,4-tetrafluoro-4-prop-2-enoyloxybutyl) prop-2-enoate has a molecular weight of 738.90 g/mol, XLogP of 9.53, 28 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;(3,3,4,4-tetrafluoro-4-prop-2-enoyloxybutyl) prop-2-enoate is sourced from PubChem (CID 87121770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).