[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-3-hydroxyphenyl]methyl prop-2-enoate

C18H9F17O4 — CID 20678084

IUPAC[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-3-hydroxyphenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(OC(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)c1
InChIInChI=1S/C18H9F17O4/c1-2-10(37)38-6-7-3-4-9(8(36)5-7)39-18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h2-5,36H,1,6H2
InChIKeyAMUOZMRRGMFPKM-UHFFFAOYSA-N
MW612.23 g/mol
LogP6.97
Rot. Bonds11

About [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-3-hydroxyphenyl]methyl prop-2-enoate

[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-3-hydroxyphenyl]methyl prop-2-enoate (PubChem CID 20678084) has the molecular formula C18H9F17O4 and a molecular weight of 612.23 g/mol. Its IUPAC name is [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-3-hydroxyphenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-3-hydroxyphenyl]methyl prop-2-enoate
PubChem CID20678084
Molecular FormulaC18H9F17O4
Molecular Weight612.23 g/mol
Exact Mass612.02
IUPAC Name[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-3-hydroxyphenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(OC(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)c1
InChIInChI=1S/C18H9F17O4/c1-2-10(37)38-6-7-3-4-9(8(36)5-7)39-18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h2-5,36H,1,6H2
InChIKeyAMUOZMRRGMFPKM-UHFFFAOYSA-N
XLogP6.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.23
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-3-hydroxyphenyl]methyl prop-2-enoate with MolForge

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Related Compounds

[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl prop-2-enoate
CID 88575289
[2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate
CID 140957950
(4-ethyl-2-hydroxyphenyl)methyl prop-2-enoate
CID 164806330
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecyl prop-2-enoate
CID 20977299
anthracen-2-ylmethyl prop-2-enoate
CID 163424587
[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propyl] prop-2-enoate
CID 71685931
CID 159481428
CID 159481428
[4-[[6-[difluoro-[4-(prop-2-enoyloxymethyl)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl]methyl prop-2-enoate;ethane
CID 123420618
[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962
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
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855
2-benzofuran-5-ylmethyl prop-2-enoate
CID 174509033

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-3-hydroxyphenyl]methyl prop-2-enoate?
The IUPAC name of [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-3-hydroxyphenyl]methyl prop-2-enoate (CID 20678084) is [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-3-hydroxyphenyl]methyl prop-2-enoate.
What is the SMILES notation for [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-3-hydroxyphenyl]methyl prop-2-enoate?
The canonical SMILES for [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-3-hydroxyphenyl]methyl prop-2-enoate is C=CC(=O)OCc1ccc(OC(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)c1.
What is the InChIKey of [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-3-hydroxyphenyl]methyl prop-2-enoate?
The InChIKey is AMUOZMRRGMFPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F17O4/c1-2-10(37)38-6-7-3-4-9(8(36)5-7)39-18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h2-5,36H,1,6H2.
What are the key properties of [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-3-hydroxyphenyl]methyl prop-2-enoate?
[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-3-hydroxyphenyl]methyl prop-2-enoate has a molecular weight of 612.23 g/mol, XLogP of 6.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-3-hydroxyphenyl]methyl prop-2-enoate is sourced from PubChem (CID 20678084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).