(2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid

C11HF17O2 — CID 163324832

IUPAC(2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid
SMILESO=C(O)/C(F)=C(F)/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11HF17O2/c12-1(3(14)5(29)30)2(13)4(15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h(H,29,30)/b3-1+,4-2+
InChIKeyZUEFTCZUSVGCSY-ZPUQHVIOSA-N
MW488.09 g/mol
LogP6.11
Rot. Bonds7

About (2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid

(2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid (PubChem CID 163324832) has the molecular formula C11HF17O2 and a molecular weight of 488.09 g/mol. Its IUPAC name is (2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid
PubChem CID163324832
Molecular FormulaC11HF17O2
Molecular Weight488.09 g/mol
Exact Mass487.97
IUPAC Name(2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid
SMILESO=C(O)/C(F)=C(F)/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11HF17O2/c12-1(3(14)5(29)30)2(13)4(15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h(H,29,30)/b3-1+,4-2+
InChIKeyZUEFTCZUSVGCSY-ZPUQHVIOSA-N
XLogP6.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.09
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptacosafluorohexadeca-2,4-dienoic acid
CID 163324826
2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11-hexadecafluorododeca-2,10-dienedioic acid
CID 173141414
3,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodec-3-en-2-one
CID 71329203
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-docosafluoro-2-(trifluoromethyl)tridec-2-enoic acid
CID 172777166
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
2,3,4,4,5,5,6,6,7,7,7-undecafluorohept-2-enoyl bromide
CID 87352429
1,1,1,2,2,3,3,4,4,5,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosafluorododec-5-ene
CID 85237088
CID 87771874
CID 87771874
chromium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid
CID 87460602
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid;hydrochloride
CID 162574221
azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoic acid
CID 122236803
CID 87197616
CID 87197616

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid?
The IUPAC name of (2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid (CID 163324832) is (2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid is O=C(O)/C(F)=C(F)/C(F)=C(\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 (2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid?
The InChIKey is ZUEFTCZUSVGCSY-ZPUQHVIOSA-N. The full InChI is InChI=1S/C11HF17O2/c12-1(3(14)5(29)30)2(13)4(15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h(H,29,30)/b3-1+,4-2+.
What are the key properties of (2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid?
(2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid has a molecular weight of 488.09 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid is sourced from PubChem (CID 163324832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).