ethyl prop-2-enoate;5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-2-methylidenetetradecanoic acid

C20H15F21O4 — CID 161318956

IUPACethyl prop-2-enoate;5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-2-methylidenetetradecanoic acid
SMILESC=C(CCC(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)C(=O)O.C=CC(=O)OCC
InChIInChI=1S/C15H7F21O2.C5H8O2/c1-4(5(37)38)2-3-6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36;1-3-5(6)7-4-2/h1-3H2,(H,37,38);3H,1,4H2,2H3
InChIKeyVJWORQOJLZTCMV-UHFFFAOYSA-N
MW718.29 g/mol
LogP8.42
Rot. Bonds14

About ethyl prop-2-enoate;5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-2-methylidenetetradecanoic acid

ethyl prop-2-enoate;5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-2-methylidenetetradecanoic acid (PubChem CID 161318956) has the molecular formula C20H15F21O4 and a molecular weight of 718.29 g/mol. Its IUPAC name is ethyl prop-2-enoate;5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-2-methylidenetetradecanoic acid.

Molecular Properties

Compound Nameethyl prop-2-enoate;5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-2-methylidenetetradecanoic acid
PubChem CID161318956
Molecular FormulaC20H15F21O4
Molecular Weight718.29 g/mol
Exact Mass718.06
IUPAC Nameethyl prop-2-enoate;5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-2-methylidenetetradecanoic acid
SMILESC=C(CCC(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)C(=O)O.C=CC(=O)OCC
InChIInChI=1S/C15H7F21O2.C5H8O2/c1-4(5(37)38)2-3-6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36;1-3-5(6)7-4-2/h1-3H2,(H,37,38);3H,1,4H2,2H3
InChIKeyVJWORQOJLZTCMV-UHFFFAOYSA-N
XLogP8.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.29
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl prop-2-enoate;5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-2-methylidenetetradecanoic acid with MolForge

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane;ethyl prop-2-enoate;hydrate
CID 175188589
5,5,6,6,7,7,8,8,9,9,11,11,12,12,13,13,14,14,14-nonadecafluoro-2-methylidenetetradecanoic acid
CID 118223460
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855
4-(2-ethoxyethoxy)-2-methylidenebutanoic acid;ethyl prop-2-enoate
CID 161209562
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate
CID 52991911
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-tricosafluoro-2-methylidenetetradecanoate
CID 54406577
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-hentetracontafluoro-2-methylidenetricosanoate
CID 54135075
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methylidenetridecanoate
CID 54321741
ethyl 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-heptacosafluoro-2-methylidenehexadecanoate
CID 54570793
acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene
CID 174936944
10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-henicosafluorononadecyl prop-2-enoate
CID 175938284
7,7,8,8,9,9,10,10,10-nonafluorodecyl prop-2-enoate
CID 118106898

Frequently Asked Questions

What is the IUPAC name of ethyl prop-2-enoate;5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-2-methylidenetetradecanoic acid?
The IUPAC name of ethyl prop-2-enoate;5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-2-methylidenetetradecanoic acid (CID 161318956) is ethyl prop-2-enoate;5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-2-methylidenetetradecanoic acid.
What is the SMILES notation for ethyl prop-2-enoate;5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-2-methylidenetetradecanoic acid?
The canonical SMILES for ethyl prop-2-enoate;5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-2-methylidenetetradecanoic acid is C=C(CCC(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)C(=O)O.C=CC(=O)OCC.
What is the InChIKey of ethyl prop-2-enoate;5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-2-methylidenetetradecanoic acid?
The InChIKey is VJWORQOJLZTCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F21O2.C5H8O2/c1-4(5(37)38)2-3-6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36;1-3-5(6)7-4-2/h1-3H2,(H,37,38);3H,1,4H2,2H3.
What are the key properties of ethyl prop-2-enoate;5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-2-methylidenetetradecanoic acid?
ethyl prop-2-enoate;5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-2-methylidenetetradecanoic acid has a molecular weight of 718.29 g/mol, XLogP of 8.42, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-enoate;5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluoro-2-methylidenetetradecanoic acid is sourced from PubChem (CID 161318956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).