1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptan-1-ol;2-methylprop-2-enoic acid

C11H10F12O3 — CID 174617566

IUPAC1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptan-1-ol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F
InChIInChI=1S/C7H4F12O.C4H6O2/c8-1(3(10)11)2(9)4(12,13)5(14,15)6(16,17)7(18,19)20;1-3(2)4(5)6/h1-3,20H;1H2,2H3,(H,5,6)
InChIKeyPHOQGZKIGVODGQ-UHFFFAOYSA-N
MW418.17 g/mol
LogP4.07
Rot. Bonds7

About 1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptan-1-ol;2-methylprop-2-enoic acid

1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptan-1-ol;2-methylprop-2-enoic acid (PubChem CID 174617566) has the molecular formula C11H10F12O3 and a molecular weight of 418.17 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptan-1-ol;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptan-1-ol;2-methylprop-2-enoic acid
PubChem CID174617566
Molecular FormulaC11H10F12O3
Molecular Weight418.17 g/mol
Exact Mass418.04
IUPAC Name1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptan-1-ol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F
InChIInChI=1S/C7H4F12O.C4H6O2/c8-1(3(10)11)2(9)4(12,13)5(14,15)6(16,17)7(18,19)20;1-3(2)4(5)6/h1-3,20H;1H2,2H3,(H,5,6)
InChIKeyPHOQGZKIGVODGQ-UHFFFAOYSA-N
XLogP4.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.17
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptan-1-ol;2-methylprop-2-enoic acid with MolForge

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Related Compounds

2-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl)-3-methylidenebutanedioic acid
CID 88686333
1,1,2,3,4,5-hexafluoropentane-1,5-diol;bis(2-methylprop-2-enoic acid)
CID 87363982
1,1,2,2,3,3,4,4,5,5,6,6,7,8,9,10-hexadecafluorodecane-1,10-diol
CID 87439552
3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-heptadecafluoro-2-methyldodecanoic acid;propanoic acid
CID 175346800
ethyl 2,2,3,3,4,4,5,6,7,7-decafluoroheptanoate
CID 87918751
2-methylprop-2-enoic acid;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,2-diol
CID 87359737
2-methylprop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 157277340
bis(1,1,1,3,3,3-hexafluoropropan-2-ol);2-methylprop-2-enoic acid
CID 159325388
1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptane-1-thiol
CID 175037264
λ2-plumbane;2-methylprop-2-enoic acid
CID 173012443
tris(2-methylprop-2-enoic acid);yttrium
CID 121233543
2-Propenoic acid,2-methyl-, aluminum salt (3:1)
CID 87069865

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptan-1-ol;2-methylprop-2-enoic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptan-1-ol;2-methylprop-2-enoic acid (CID 174617566) is 1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptan-1-ol;2-methylprop-2-enoic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptan-1-ol;2-methylprop-2-enoic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptan-1-ol;2-methylprop-2-enoic acid is C=C(C)C(=O)O.OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptan-1-ol;2-methylprop-2-enoic acid?
The InChIKey is PHOQGZKIGVODGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F12O.C4H6O2/c8-1(3(10)11)2(9)4(12,13)5(14,15)6(16,17)7(18,19)20;1-3(2)4(5)6/h1-3,20H;1H2,2H3,(H,5,6).
What are the key properties of 1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptan-1-ol;2-methylprop-2-enoic acid?
1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptan-1-ol;2-methylprop-2-enoic acid has a molecular weight of 418.17 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptan-1-ol;2-methylprop-2-enoic acid is sourced from PubChem (CID 174617566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).