2,2,3,3,4,4,5,5-octafluorododecyl 2-(hydroxymethyl)prop-2-enoate

C16H22F8O3 — CID 153299716

IUPAC2,2,3,3,4,4,5,5-octafluorododecyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCC
InChIInChI=1S/C16H22F8O3/c1-3-4-5-6-7-8-13(17,18)15(21,22)16(23,24)14(19,20)10-27-12(26)11(2)9-25/h25H,2-10H2,1H3
InChIKeyVJIHTUAIFDJXCE-UHFFFAOYSA-N
MW414.33 g/mol
LogP4.98
Rot. Bonds13

About 2,2,3,3,4,4,5,5-octafluorododecyl 2-(hydroxymethyl)prop-2-enoate

2,2,3,3,4,4,5,5-octafluorododecyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 153299716) has the molecular formula C16H22F8O3 and a molecular weight of 414.33 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluorododecyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluorododecyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID153299716
Molecular FormulaC16H22F8O3
Molecular Weight414.33 g/mol
Exact Mass414.14
IUPAC Name2,2,3,3,4,4,5,5-octafluorododecyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCC
InChIInChI=1S/C16H22F8O3/c1-3-4-5-6-7-8-13(17,18)15(21,22)16(23,24)14(19,20)10-27-12(26)11(2)9-25/h25H,2-10H2,1H3
InChIKeyVJIHTUAIFDJXCE-UHFFFAOYSA-N
XLogP4.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

pentyl 2-(hydroxymethyl)prop-2-enoate
CID 54519324
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylidenebutanoate
CID 23539935
[6,6,7,7,8,8,9,9-octafluoro-2-(2-methylprop-2-enoyloxymethyl)hexadecyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 146864028
[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotetradecoxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 5-hydroxy-4-(hydroxymethyl)-4-methyl-2-methylidenepentanoate
CID 153299681
[6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-2-(2-methylprop-2-enoyloxymethyl)octadecyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 153299615
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylideneoctanoate
CID 141487337
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-hexadecafluorohexacosane
CID 89419205
5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoroheptadecan-1-ol
CID 121403452
1,2,2,3,3,4,4-heptafluorononane-1,1-diol
CID 152701783
[2,2,3,3,4,4,5,5,6,6-decafluoro-7-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
CID 87083622
[5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoro-2-(2-methylprop-2-enoyloxymethyl)heptadec-16-enyl] 2-(hydroxymethyl)prop-2-enoate
CID 147472297
dodecyl 4-hydroxy-2-methylidenebutanoate
CID 161475812

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluorododecyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluorododecyl 2-(hydroxymethyl)prop-2-enoate (CID 153299716) is 2,2,3,3,4,4,5,5-octafluorododecyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluorododecyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluorododecyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCC.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluorododecyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is VJIHTUAIFDJXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F8O3/c1-3-4-5-6-7-8-13(17,18)15(21,22)16(23,24)14(19,20)10-27-12(26)11(2)9-25/h25H,2-10H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5-octafluorododecyl 2-(hydroxymethyl)prop-2-enoate?
2,2,3,3,4,4,5,5-octafluorododecyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 414.33 g/mol, XLogP of 4.98, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluorododecyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 153299716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).