4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane

C12H11F17O2 — CID 159263561

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane
SMILESC.OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F17O2.CH4/c12-4(13,1-3(30)2-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28;/h3,29-30H,1-2H2;1H4
InChIKeyKWUSVFLJOAQEGL-UHFFFAOYSA-N
MW510.18 g/mol
LogP5.38
Rot. Bonds9

About 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane (PubChem CID 159263561) has the molecular formula C12H11F17O2 and a molecular weight of 510.18 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane
PubChem CID159263561
Molecular FormulaC12H11F17O2
Molecular Weight510.18 g/mol
Exact Mass510.05
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane
SMILESC.OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F17O2.CH4/c12-4(13,1-3(30)2-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28;/h3,29-30H,1-2H2;1H4
InChIKeyKWUSVFLJOAQEGL-UHFFFAOYSA-N
XLogP5.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.18
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,6,7,7,8,8,8-undecafluorooctane-1,2-diol
CID 158981525
2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
CID 87169418
9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-7-iodotetradecane-1,2-diol
CID 10257824
8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecane-1,6-diol
CID 162348481
(2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol
CID 97290955
6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-en-4-ol
CID 154477195
4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonane-1,2-diol;bis(2-fluoroprop-2-enoic acid)
CID 158667997
1-(aziridin-1-yl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol
CID 11971315
CID 123910850
CID 123910850
bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoro-2-hydroxyheptadecyl) (Z)-but-2-enedioate
CID 102118584
7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-henicosafluorohexadec-1-en-5-ol
CID 154477196
1-(dimethylamino)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol
CID 138396345

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane (CID 159263561) is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane is C.OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane?
The InChIKey is KWUSVFLJOAQEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F17O2.CH4/c12-4(13,1-3(30)2-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28;/h3,29-30H,1-2H2;1H4.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane?
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane has a molecular weight of 510.18 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane is sourced from PubChem (CID 159263561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).