3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododec-2-enoic acid

C12H2F20O2 — CID 138396354

IUPAC3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododec-2-enoic acid
SMILESO=C(O)C=C(F)C(F)(F)C(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/C12H2F20O2/c13-2(1-3(33)34)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)32/h1H,(H,33,34)
InChIKeyOGNPKTMXAFCAFU-UHFFFAOYSA-N
MW558.11 g/mol
LogP6.57
Rot. Bonds9

About 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododec-2-enoic acid

3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododec-2-enoic acid (PubChem CID 138396354) has the molecular formula C12H2F20O2 and a molecular weight of 558.11 g/mol. Its IUPAC name is 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododec-2-enoic acid.

Molecular Properties

Compound Name3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododec-2-enoic acid
PubChem CID138396354
Molecular FormulaC12H2F20O2
Molecular Weight558.11 g/mol
Exact Mass557.97
IUPAC Name3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododec-2-enoic acid
SMILESO=C(O)C=C(F)C(F)(F)C(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/C12H2F20O2/c13-2(1-3(33)34)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)32/h1H,(H,33,34)
InChIKeyOGNPKTMXAFCAFU-UHFFFAOYSA-N
XLogP6.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.11
LogP ≤ 56.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododec-2-enoic acid?
The IUPAC name of 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododec-2-enoic acid (CID 138396354) is 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododec-2-enoic acid.
What is the SMILES notation for 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododec-2-enoic acid?
The canonical SMILES for 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododec-2-enoic acid is O=C(O)C=C(F)C(F)(F)C(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 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododec-2-enoic acid?
The InChIKey is OGNPKTMXAFCAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F20O2/c13-2(1-3(33)34)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)32/h1H,(H,33,34).
What are the key properties of 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododec-2-enoic acid?
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododec-2-enoic acid has a molecular weight of 558.11 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododec-2-enoic acid is sourced from PubChem (CID 138396354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).