10-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)octadecanoic acid

C24H35F13O2 — CID 15142415

IUPAC10-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)octadecanoic acid
SMILESCCCCCCCCC(CCCCCCCCC(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H35F13O2/c1-2-3-4-5-8-11-14-17(15-12-9-6-7-10-13-16-18(38)39)19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h17H,2-16H2,1H3,(H,38,39)
InChIKeyJQHUUCVPSCHPPT-UHFFFAOYSA-N
MW602.52 g/mol
LogP10.30
Rot. Bonds21

About 10-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)octadecanoic acid

10-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)octadecanoic acid (PubChem CID 15142415) has the molecular formula C24H35F13O2 and a molecular weight of 602.52 g/mol. Its IUPAC name is 10-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)octadecanoic acid.

Molecular Properties

Compound Name10-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)octadecanoic acid
PubChem CID15142415
Molecular FormulaC24H35F13O2
Molecular Weight602.52 g/mol
Exact Mass602.24
IUPAC Name10-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)octadecanoic acid
SMILESCCCCCCCCC(CCCCCCCCC(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H35F13O2/c1-2-3-4-5-8-11-14-17(15-12-9-6-7-10-13-16-18(38)39)19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h17H,2-16H2,1H3,(H,38,39)
InChIKeyJQHUUCVPSCHPPT-UHFFFAOYSA-N
XLogP10.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.52
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;octanoic acid
CID 87266081
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid;undecanoic acid
CID 175195859
4-(trifluoromethyl)decanoic acid
CID 88597361
18,21-dihydroxytriacontanoic acid
CID 169277047
2,2,2-trifluoroacetic acid;undecanoic acid
CID 159402462
tetradecanoic acid;2,2,2-trifluoroacetic acid
CID 88756721
10-hexyloctadecanoic acid
CID 91174619
23-pentylpentatetracontanedioic acid
CID 141048477
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
henicosane;tetracontanoic acid
CID 175935348
dodecanoic acid
CID 158187269
henicosane;tricosanoic acid
CID 175935357

Frequently Asked Questions

What is the IUPAC name of 10-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)octadecanoic acid?
The IUPAC name of 10-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)octadecanoic acid (CID 15142415) is 10-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)octadecanoic acid.
What is the SMILES notation for 10-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)octadecanoic acid?
The canonical SMILES for 10-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)octadecanoic acid is CCCCCCCCC(CCCCCCCCC(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 10-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)octadecanoic acid?
The InChIKey is JQHUUCVPSCHPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F13O2/c1-2-3-4-5-8-11-14-17(15-12-9-6-7-10-13-16-18(38)39)19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h17H,2-16H2,1H3,(H,38,39).
What are the key properties of 10-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)octadecanoic acid?
10-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)octadecanoic acid has a molecular weight of 602.52 g/mol, XLogP of 10.30, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)octadecanoic acid is sourced from PubChem (CID 15142415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).