(2Z,8Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluorododeca-2,8-dienoic acid

C12H3F17O2 — CID 165362410

IUPAC(2Z,8Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluorododeca-2,8-dienoic acid
SMILESO=C(O)/C=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C(\F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H3F17O2/c13-3(1-5(30)31)7(17,18)10(23,24)9(21,22)6(15,16)2-4(14)8(19,20)11(25,26)12(27,28)29/h1-2H,(H,30,31)/b3-1-,4-2-
InChIKeyYBHZNIRKOSXPLA-CCAGOZQPSA-N
MW502.12 g/mol
LogP6.15
Rot. Bonds8

About (2Z,8Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluorododeca-2,8-dienoic acid

(2Z,8Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluorododeca-2,8-dienoic acid (PubChem CID 165362410) has the molecular formula C12H3F17O2 and a molecular weight of 502.12 g/mol. Its IUPAC name is (2Z,8Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluorododeca-2,8-dienoic acid.

Molecular Properties

Compound Name(2Z,8Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluorododeca-2,8-dienoic acid
PubChem CID165362410
Molecular FormulaC12H3F17O2
Molecular Weight502.12 g/mol
Exact Mass501.99
IUPAC Name(2Z,8Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluorododeca-2,8-dienoic acid
SMILESO=C(O)/C=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C(\F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H3F17O2/c13-3(1-5(30)31)7(17,18)10(23,24)9(21,22)6(15,16)2-4(14)8(19,20)11(25,26)12(27,28)29/h1-2H,(H,30,31)/b3-1-,4-2-
InChIKeyYBHZNIRKOSXPLA-CCAGOZQPSA-N
XLogP6.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.12
LogP ≤ 56.15
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'}

Analyze (2Z,8Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluorododeca-2,8-dienoic acid with MolForge

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Related Compounds

3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Hexadecafluorodec-2-enoic acid
CID 71404795
3-(Perfluoropentyl)-3-fluoro-2-propenoic acid
CID 85976247
2H-Perfluoro-2-dodecenoate
CID 138396354
(Z)-8:2 Fluorotelomer unsaturated carboxylic acid
CID 11733192
(Z)-6:2 Fluorotelomer unsaturated carboxylic acid
CID 86290106
5:2 Fluorotelomer unsaturated acid
CID 87586550
(Z)-3,4,4,5,5,6,6,6-Octafluoro-2-hexenoic acid
CID 87587204
uPFOA
CID 13433166
2-Decenoic acid, 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-
CID 101399030
(2E)-3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluoro-2-octenoic acid
CID 129411141
(2E)-4,4,5,5,6,6,6-Heptafluorohex-2-enoic acid
CID 5708519
(E)-8:2 FTUCA
CID 11282540

Frequently Asked Questions

What is the IUPAC name of (2Z,8Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluorododeca-2,8-dienoic acid?
The IUPAC name of (2Z,8Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluorododeca-2,8-dienoic acid (CID 165362410) is (2Z,8Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluorododeca-2,8-dienoic acid.
What is the SMILES notation for (2Z,8Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluorododeca-2,8-dienoic acid?
The canonical SMILES for (2Z,8Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluorododeca-2,8-dienoic acid is O=C(O)/C=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C(\F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2Z,8Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluorododeca-2,8-dienoic acid?
The InChIKey is YBHZNIRKOSXPLA-CCAGOZQPSA-N. The full InChI is InChI=1S/C12H3F17O2/c13-3(1-5(30)31)7(17,18)10(23,24)9(21,22)6(15,16)2-4(14)8(19,20)11(25,26)12(27,28)29/h1-2H,(H,30,31)/b3-1-,4-2-.
What are the key properties of (2Z,8Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluorododeca-2,8-dienoic acid?
(2Z,8Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluorododeca-2,8-dienoic acid has a molecular weight of 502.12 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,8Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluorododeca-2,8-dienoic acid is sourced from PubChem (CID 165362410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).