2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid

C21H27NO2 — CID 172972854

IUPAC2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid
SMILESCCC(CC(CC(C)(C)C(=O)O)c1ccncc1)c1ccccc1
InChIInChI=1S/C21H27NO2/c1-4-16(17-8-6-5-7-9-17)14-19(15-21(2,3)20(23)24)18-10-12-22-13-11-18/h5-13,16,19H,4,14-15H2,1-3H3,(H,23,24)
InChIKeyAOKAPFGQZBEJSE-UHFFFAOYSA-N
MW325.45 g/mol
LogP5.25
Rot. Bonds8

About 2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid

2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid (PubChem CID 172972854) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid
PubChem CID172972854
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid
SMILESCCC(CC(CC(C)(C)C(=O)O)c1ccncc1)c1ccccc1
InChIInChI=1S/C21H27NO2/c1-4-16(17-8-6-5-7-9-17)14-19(15-21(2,3)20(23)24)18-10-12-22-13-11-18/h5-13,16,19H,4,14-15H2,1-3H3,(H,23,24)
InChIKeyAOKAPFGQZBEJSE-UHFFFAOYSA-N
XLogP5.25
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid?
The IUPAC name of 2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid (CID 172972854) is 2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid.
What is the SMILES notation for 2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid?
The canonical SMILES for 2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid is CCC(CC(CC(C)(C)C(=O)O)c1ccncc1)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid?
The InChIKey is AOKAPFGQZBEJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-4-16(17-8-6-5-7-9-17)14-19(15-21(2,3)20(23)24)18-10-12-22-13-11-18/h5-13,16,19H,4,14-15H2,1-3H3,(H,23,24).
What are the key properties of 2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid?
2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid has a molecular weight of 325.45 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid is sourced from PubChem (CID 172972854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).