bis(2-fluoroprop-2-enoic acid);5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1,2-diol

C18H15F19O6 — CID 157071192

IUPACbis(2-fluoroprop-2-enoic acid);5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1,2-diol
SMILESC=C(F)C(=O)O.C=C(F)C(=O)O.OCC(O)CCC(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/C12H9F17O2.2C3H3FO2/c13-5(14,2-1-4(31)3-30)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29;2*1-2(4)3(5)6/h4,30-31H,1-3H2;2*1H2,(H,5,6)
InChIKeyACLJPWXFCGWYJV-UHFFFAOYSA-N
MW688.27 g/mol
LogP6.24
Rot. Bonds12

About bis(2-fluoroprop-2-enoic acid);5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1,2-diol

bis(2-fluoroprop-2-enoic acid);5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1,2-diol (PubChem CID 157071192) has the molecular formula C18H15F19O6 and a molecular weight of 688.27 g/mol. Its IUPAC name is bis(2-fluoroprop-2-enoic acid);5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1,2-diol.

Molecular Properties

Compound Namebis(2-fluoroprop-2-enoic acid);5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1,2-diol
PubChem CID157071192
Molecular FormulaC18H15F19O6
Molecular Weight688.27 g/mol
Exact Mass688.06
IUPAC Namebis(2-fluoroprop-2-enoic acid);5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1,2-diol
SMILESC=C(F)C(=O)O.C=C(F)C(=O)O.OCC(O)CCC(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/C12H9F17O2.2C3H3FO2/c13-5(14,2-1-4(31)3-30)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29;2*1-2(4)3(5)6/h4,30-31H,1-3H2;2*1H2,(H,5,6)
InChIKeyACLJPWXFCGWYJV-UHFFFAOYSA-N
XLogP6.24
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.27
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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
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
5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol
CID 139903405
6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecane-1,3-diol
CID 90696094
2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
CID 87169418
bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptane-1,2-diol
CID 159495499
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorododecane-1,2-diol
CID 139989478
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-tricosafluoro-2-methylidenetetradecanoic acid
CID 18365732
3,5,5,6,6,7,7,8,8,9,9,10,10,10-tetradecafluoro-2-methylidenedecanoic acid
CID 87659242
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane
CID 159263561
5,5,6,6,7,7,8,8,9,9,11,11,12,12,13,13,14,14,14-nonadecafluoro-2-methylidenetetradecanoic acid
CID 118223460
9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-7-iodotetradecane-1,2-diol
CID 10257824

Frequently Asked Questions

What is the IUPAC name of bis(2-fluoroprop-2-enoic acid);5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1,2-diol?
The IUPAC name of bis(2-fluoroprop-2-enoic acid);5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1,2-diol (CID 157071192) is bis(2-fluoroprop-2-enoic acid);5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1,2-diol.
What is the SMILES notation for bis(2-fluoroprop-2-enoic acid);5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1,2-diol?
The canonical SMILES for bis(2-fluoroprop-2-enoic acid);5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1,2-diol is C=C(F)C(=O)O.C=C(F)C(=O)O.OCC(O)CCC(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 bis(2-fluoroprop-2-enoic acid);5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1,2-diol?
The InChIKey is ACLJPWXFCGWYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F17O2.2C3H3FO2/c13-5(14,2-1-4(31)3-30)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29;2*1-2(4)3(5)6/h4,30-31H,1-3H2;2*1H2,(H,5,6).
What are the key properties of bis(2-fluoroprop-2-enoic acid);5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1,2-diol?
bis(2-fluoroprop-2-enoic acid);5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1,2-diol has a molecular weight of 688.27 g/mol, XLogP of 6.24, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-fluoroprop-2-enoic acid);5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1,2-diol is sourced from PubChem (CID 157071192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).