[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

C30H42F12O6 — CID 153299615

IUPAC[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
SMILESC=C(C)C(=O)OCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCC)COC(=O)C(=C)CC(CO)CO
InChIInChI=1S/C30H42F12O6/c1-5-6-7-8-9-12-25(31,32)27(35,36)29(39,40)30(41,42)28(37,38)26(33,34)13-10-11-21(17-47-23(45)19(2)3)18-48-24(46)20(4)14-22(15-43)16-44/h21-22,43-44H,2,4-18H2,1,3H3
InChIKeyQVBXJAVOICEMLG-UHFFFAOYSA-N
MW726.64 g/mol
LogP8.15
Rot. Bonds25

About [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

[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 (PubChem CID 153299615) has the molecular formula C30H42F12O6 and a molecular weight of 726.64 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID153299615
Molecular FormulaC30H42F12O6
Molecular Weight726.64 g/mol
Exact Mass726.28
IUPAC Name[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
SMILESC=C(C)C(=O)OCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCC)COC(=O)C(=C)CC(CO)CO
InChIInChI=1S/C30H42F12O6/c1-5-6-7-8-9-12-25(31,32)27(35,36)29(39,40)30(41,42)28(37,38)26(33,34)13-10-11-21(17-47-23(45)19(2)3)18-48-24(46)20(4)14-22(15-43)16-44/h21-22,43-44H,2,4-18H2,1,3H3
InChIKeyQVBXJAVOICEMLG-UHFFFAOYSA-N
XLogP8.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.64
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [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 with MolForge

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Related Compounds

[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
[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-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570
2,2,3,3,4,4,5,5-octafluorododecyl 2-(hydroxymethyl)prop-2-enoate
CID 153299716
8,8,9,9,10,10,11,11,12,12,15,15,15-tridecafluoropentadecan-7-yl 2-methylprop-2-enoate
CID 171483137
[2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate
CID 134298035
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-tetracosafluoro-2-hydroxyhexadecyl) 2-methylprop-2-enoate
CID 139981052
2-(2-methoxypropan-2-yl)decyl 2-methylprop-2-enoate
CID 150627541
[(2R)-2-hydroxytetradecyl] 2-methylprop-2-enoate
CID 99121360

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)OCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCC)COC(=O)C(=C)CC(CO)CO.
What is the InChIKey of [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?
The InChIKey is QVBXJAVOICEMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F12O6/c1-5-6-7-8-9-12-25(31,32)27(35,36)29(39,40)30(41,42)28(37,38)26(33,34)13-10-11-21(17-47-23(45)19(2)3)18-48-24(46)20(4)14-22(15-43)16-44/h21-22,43-44H,2,4-18H2,1,3H3.
What are the key properties of [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?
[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 has a molecular weight of 726.64 g/mol, XLogP of 8.15, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 153299615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).