4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylic acid

C14H11F15O2 — CID 18650021

IUPAC4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C14H11F15O2/c15-8(16,6-3-1-5(2-4-6)7(30)31)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h5-6H,1-4H2,(H,30,31)
InChIKeyRSWLJPUDHSYLBQ-UHFFFAOYSA-N
MW496.21 g/mol
LogP6.25
Rot. Bonds7

About 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylic acid

4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylic acid (PubChem CID 18650021) has the molecular formula C14H11F15O2 and a molecular weight of 496.21 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylic acid
PubChem CID18650021
Molecular FormulaC14H11F15O2
Molecular Weight496.21 g/mol
Exact Mass496.05
IUPAC Name4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C14H11F15O2/c15-8(16,6-3-1-5(2-4-6)7(30)31)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h5-6H,1-4H2,(H,30,31)
InChIKeyRSWLJPUDHSYLBQ-UHFFFAOYSA-N
XLogP6.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.21
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Pentylcyclohexanecarboxylic Acid
CID 98882
Cyclohexanecarboxylic acid, 4-hexyl-
CID 98831
4-Butylcyclohexanecarboxylic Acid (cis-and trans-mixture)
CID 2060518
Cyclohexanecarboxylic acid, 4-isobutyl-
CID 217396
Cyclohexanecarboxylic acid, 4-octyl-
CID 217399
4-Ethylcyclohexanecarboxylic Acid
CID 1490288
(1s,4r)-4-Propylcyclohexane-1-carboxylic acid
CID 1490324
4,4-Difluorocyclohexanecarboxylic acid
CID 2779136
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-methyldecanoic acid
CID 2752559
2-Ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid
CID 50741600
4-(Heptafluoropropyl)cyclohexane-1-carboxylic acid
CID 57134313
4-(Tridecafluorohexyl)cyclohexane-1-carboxylic acid
CID 57180877

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylic acid (CID 18650021) is 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylic acid?
The InChIKey is RSWLJPUDHSYLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F15O2/c15-8(16,6-3-1-5(2-4-6)7(30)31)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h5-6H,1-4H2,(H,30,31).
What are the key properties of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylic acid?
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylic acid has a molecular weight of 496.21 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18650021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).