(Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid

C12H5F17O4 — CID 172915004

IUPAC(Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid
SMILESO=C(O)/C=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)C(O)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H5F17O4/c13-2(1-3(30)31)5(14,15)8(19,20)9(21,22)6(16,17)4(32)7(18,33)10(23,24)11(25,26)12(27,28)29/h1,4,32-33H,(H,30,31)/b2-1-
InChIKeyDZXKOOVETMYKHV-UPHRSURJSA-N
MW536.13 g/mol
LogP4.32
Rot. Bonds9

About (Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid

(Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid (PubChem CID 172915004) has the molecular formula C12H5F17O4 and a molecular weight of 536.13 g/mol. Its IUPAC name is (Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid.

Molecular Properties

Compound Name(Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid
PubChem CID172915004
Molecular FormulaC12H5F17O4
Molecular Weight536.13 g/mol
Exact Mass535.99
IUPAC Name(Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid
SMILESO=C(O)/C=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)C(O)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H5F17O4/c13-2(1-3(30)31)5(14,15)8(19,20)9(21,22)6(16,17)4(32)7(18,33)10(23,24)11(25,26)12(27,28)29/h1,4,32-33H,(H,30,31)/b2-1-
InChIKeyDZXKOOVETMYKHV-UPHRSURJSA-N
XLogP4.32
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.13
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3,4,4,5,5,6,6,7,7,7-decafluorohept-2-enoic acid
CID 91118314
(Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic acid
CID 172915002
1,1,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctane-1,2-diol
CID 54146634
CID 87771874
CID 87771874
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluoro(1,2-13C2)hexadecanoic acid
CID 165363579
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodec-1-ene;prop-2-enoic acid
CID 175128551
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)propanedioic acid
CID 21282521
acetic acid;3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecan-2-ol
CID 175586310
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid;hydrochloride
CID 162574221
silver;2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid
CID 142472251
CID 87197616
CID 87197616
chromium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid
CID 87460602

Frequently Asked Questions

What is the IUPAC name of (Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid?
The IUPAC name of (Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid (CID 172915004) is (Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid.
What is the SMILES notation for (Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid?
The canonical SMILES for (Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid is O=C(O)/C=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)C(O)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid?
The InChIKey is DZXKOOVETMYKHV-UPHRSURJSA-N. The full InChI is InChI=1S/C12H5F17O4/c13-2(1-3(30)31)5(14,15)8(19,20)9(21,22)6(16,17)4(32)7(18,33)10(23,24)11(25,26)12(27,28)29/h1,4,32-33H,(H,30,31)/b2-1-.
What are the key properties of (Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid?
(Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid has a molecular weight of 536.13 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid is sourced from PubChem (CID 172915004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).