11,11,12,12,12-pentafluoro-9-iodododecanoic acid

C12H18F5IO2 — CID 150431838

IUPAC11,11,12,12,12-pentafluoro-9-iodododecanoic acid
SMILESO=C(O)CCCCCCCC(I)CC(F)(F)C(F)(F)F
InChIInChI=1S/C12H18F5IO2/c13-11(14,12(15,16)17)8-9(18)6-4-2-1-3-5-7-10(19)20/h9H,1-8H2,(H,19,20)
InChIKeyHJYCMIKLHUVOMX-UHFFFAOYSA-N
MW416.17 g/mol
LogP5.19
Rot. Bonds10

About 11,11,12,12,12-pentafluoro-9-iodododecanoic acid

11,11,12,12,12-pentafluoro-9-iodododecanoic acid (PubChem CID 150431838) has the molecular formula C12H18F5IO2 and a molecular weight of 416.17 g/mol. Its IUPAC name is 11,11,12,12,12-pentafluoro-9-iodododecanoic acid.

Molecular Properties

Compound Name11,11,12,12,12-pentafluoro-9-iodododecanoic acid
PubChem CID150431838
Molecular FormulaC12H18F5IO2
Molecular Weight416.17 g/mol
Exact Mass416.03
IUPAC Name11,11,12,12,12-pentafluoro-9-iodododecanoic acid
SMILESO=C(O)CCCCCCCC(I)CC(F)(F)C(F)(F)F
InChIInChI=1S/C12H18F5IO2/c13-11(14,12(15,16)17)8-9(18)6-4-2-1-3-5-7-10(19)20/h9H,1-8H2,(H,19,20)
InChIKeyHJYCMIKLHUVOMX-UHFFFAOYSA-N
XLogP5.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.17
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-iodotetradecanedioic acid
CID 87580198
5,5,6,6,6-pentafluorohexanoic acid
CID 12017059
hexadecane-1,6,7,16-tetracarboxylic acid
CID 90941074
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tetratriacontafluoro-10,15-diiodotetracosane
CID 138396333
6,6-bis(5,5,6,6,6-pentafluorohexoxy)hexanoic acid
CID 164552473
9,9,9-trifluoro-7-methoxy-8,8-bis(trifluoromethyl)nonanoic acid
CID 59928004
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
heptadecanedioic acid
CID 3083765
tridecanedioic acid;undecanedioic acid
CID 158333715
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511

Frequently Asked Questions

What is the IUPAC name of 11,11,12,12,12-pentafluoro-9-iodododecanoic acid?
The IUPAC name of 11,11,12,12,12-pentafluoro-9-iodododecanoic acid (CID 150431838) is 11,11,12,12,12-pentafluoro-9-iodododecanoic acid.
What is the SMILES notation for 11,11,12,12,12-pentafluoro-9-iodododecanoic acid?
The canonical SMILES for 11,11,12,12,12-pentafluoro-9-iodododecanoic acid is O=C(O)CCCCCCCC(I)CC(F)(F)C(F)(F)F.
What is the InChIKey of 11,11,12,12,12-pentafluoro-9-iodododecanoic acid?
The InChIKey is HJYCMIKLHUVOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F5IO2/c13-11(14,12(15,16)17)8-9(18)6-4-2-1-3-5-7-10(19)20/h9H,1-8H2,(H,19,20).
What are the key properties of 11,11,12,12,12-pentafluoro-9-iodododecanoic acid?
11,11,12,12,12-pentafluoro-9-iodododecanoic acid has a molecular weight of 416.17 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11,12,12,12-pentafluoro-9-iodododecanoic acid is sourced from PubChem (CID 150431838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).