(Z)-2,2-dimethyl-8-phenyl-8-pyridin-3-yloct-7-enoic acid

C21H25NO2 — CID 13417293

IUPAC(Z)-2,2-dimethyl-8-phenyl-8-pyridin-3-yloct-7-enoic acid
SMILESCC(C)(CCCC/C=C(/c1ccccc1)c1cccnc1)C(=O)O
InChIInChI=1S/C21H25NO2/c1-21(2,20(23)24)14-8-4-7-13-19(17-10-5-3-6-11-17)18-12-9-15-22-16-18/h3,5-6,9-13,15-16H,4,7-8,14H2,1-2H3,(H,23,24)/b19-13-
InChIKeyCOXWJDIIGQLOLY-UYRXBGFRSA-N
MW323.44 g/mol
LogP5.18
Rot. Bonds8

About (Z)-2,2-dimethyl-8-phenyl-8-pyridin-3-yloct-7-enoic acid

(Z)-2,2-dimethyl-8-phenyl-8-pyridin-3-yloct-7-enoic acid (PubChem CID 13417293) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (Z)-2,2-dimethyl-8-phenyl-8-pyridin-3-yloct-7-enoic acid.

Molecular Properties

Compound Name(Z)-2,2-dimethyl-8-phenyl-8-pyridin-3-yloct-7-enoic acid
PubChem CID13417293
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(Z)-2,2-dimethyl-8-phenyl-8-pyridin-3-yloct-7-enoic acid
SMILESCC(C)(CCCC/C=C(/c1ccccc1)c1cccnc1)C(=O)O
InChIInChI=1S/C21H25NO2/c1-21(2,20(23)24)14-8-4-7-13-19(17-10-5-3-6-11-17)18-12-9-15-22-16-18/h3,5-6,9-13,15-16H,4,7-8,14H2,1-2H3,(H,23,24)/b19-13-
InChIKeyCOXWJDIIGQLOLY-UYRXBGFRSA-N
XLogP5.18
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,2-dimethyl-8-phenyl-8-pyridin-3-yloct-7-enoic acid?
The IUPAC name of (Z)-2,2-dimethyl-8-phenyl-8-pyridin-3-yloct-7-enoic acid (CID 13417293) is (Z)-2,2-dimethyl-8-phenyl-8-pyridin-3-yloct-7-enoic acid.
What is the SMILES notation for (Z)-2,2-dimethyl-8-phenyl-8-pyridin-3-yloct-7-enoic acid?
The canonical SMILES for (Z)-2,2-dimethyl-8-phenyl-8-pyridin-3-yloct-7-enoic acid is CC(C)(CCCC/C=C(/c1ccccc1)c1cccnc1)C(=O)O.
What is the InChIKey of (Z)-2,2-dimethyl-8-phenyl-8-pyridin-3-yloct-7-enoic acid?
The InChIKey is COXWJDIIGQLOLY-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H25NO2/c1-21(2,20(23)24)14-8-4-7-13-19(17-10-5-3-6-11-17)18-12-9-15-22-16-18/h3,5-6,9-13,15-16H,4,7-8,14H2,1-2H3,(H,23,24)/b19-13-.
What are the key properties of (Z)-2,2-dimethyl-8-phenyl-8-pyridin-3-yloct-7-enoic acid?
(Z)-2,2-dimethyl-8-phenyl-8-pyridin-3-yloct-7-enoic acid has a molecular weight of 323.44 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2-dimethyl-8-phenyl-8-pyridin-3-yloct-7-enoic acid is sourced from PubChem (CID 13417293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).