[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

C30H42F12O7 — CID 153299681

IUPAC[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
SMILESC=C(C)C(=O)OCC(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCC)COC(=O)C(=C)CC(C)(CO)CO
InChIInChI=1S/C30H42F12O7/c1-6-7-8-9-10-11-25(31,32)27(35,36)29(39,40)30(41,42)28(37,38)26(33,34)18-47-13-21(14-48-22(45)19(2)3)15-49-23(46)20(4)12-24(5,16-43)17-44/h21,43-44H,2,4,6-18H2,1,3,5H3
InChIKeyODEBJITVHMOSMW-UHFFFAOYSA-N
MW742.63 g/mol
LogP7.39
Rot. Bonds25

About [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

[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 (PubChem CID 153299681) has the molecular formula C30H42F12O7 and a molecular weight of 742.63 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID153299681
Molecular FormulaC30H42F12O7
Molecular Weight742.63 g/mol
Exact Mass742.27
IUPAC Name[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
SMILESC=C(C)C(=O)OCC(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCC)COC(=O)C(=C)CC(C)(CO)CO
InChIInChI=1S/C30H42F12O7/c1-6-7-8-9-10-11-25(31,32)27(35,36)29(39,40)30(41,42)28(37,38)26(33,34)18-47-13-21(14-48-22(45)19(2)3)15-49-23(46)20(4)12-24(5,16-43)17-44/h21,43-44H,2,4,6-18H2,1,3,5H3
InChIKeyODEBJITVHMOSMW-UHFFFAOYSA-N
XLogP7.39
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.63
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze [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 with MolForge

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Related Compounds

[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
[6,6,7,7,8,8,9,9-octafluoro-2-(2-methylprop-2-enoyloxymethyl)hexadecyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 146864028
2,2,3,3,4,4,5,5-octafluorododecyl 2-(hydroxymethyl)prop-2-enoate
CID 153299716
[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
[2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate
CID 134298035
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570
2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
[2,2,3,3,4,4,5,5,6,6-decafluoro-7-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
CID 87083622
8,8,9,9,10,10,11,11,12,12,15,15,15-tridecafluoropentadecan-7-yl 2-methylprop-2-enoate
CID 171483137
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-icosafluoro-2-hydroxy-13-(trifluoromethyl)tetradecyl] 2-methylprop-2-enoate
CID 139913014
[3-methoxy-2-(methoxymethyl)propyl] 2-methylprop-2-enoate
CID 58701380

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)OCC(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCC)COC(=O)C(=C)CC(C)(CO)CO.
What is the InChIKey of [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?
The InChIKey is ODEBJITVHMOSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F12O7/c1-6-7-8-9-10-11-25(31,32)27(35,36)29(39,40)30(41,42)28(37,38)26(33,34)18-47-13-21(14-48-22(45)19(2)3)15-49-23(46)20(4)12-24(5,16-43)17-44/h21,43-44H,2,4,6-18H2,1,3,5H3.
What are the key properties of [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?
[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 has a molecular weight of 742.63 g/mol, XLogP of 7.39, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 153299681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).