(E)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid

C20H23NO2 — CID 13417292

IUPAC(E)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
SMILESCC(C)(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O
InChIInChI=1S/C20H23NO2/c1-20(2,19(22)23)13-7-6-12-18(16-9-4-3-5-10-16)17-11-8-14-21-15-17/h3-5,8-12,14-15H,6-7,13H2,1-2H3,(H,22,23)/b18-12+
InChIKeyVORHMCUVEZJITN-LDADJPATSA-N
MW309.41 g/mol
LogP4.79
Rot. Bonds7

About (E)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid

(E)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 13417292) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (E)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
PubChem CID13417292
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(E)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
SMILESCC(C)(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O
InChIInChI=1S/C20H23NO2/c1-20(2,19(22)23)13-7-6-12-18(16-9-4-3-5-10-16)17-11-8-14-21-15-17/h3-5,8-12,14-15H,6-7,13H2,1-2H3,(H,22,23)/b18-12+
InChIKeyVORHMCUVEZJITN-LDADJPATSA-N
XLogP4.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.79
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 (E)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid (CID 13417292) is (E)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid is CC(C)(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O.
What is the InChIKey of (E)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is VORHMCUVEZJITN-LDADJPATSA-N. The full InChI is InChI=1S/C20H23NO2/c1-20(2,19(22)23)13-7-6-12-18(16-9-4-3-5-10-16)17-11-8-14-21-15-17/h3-5,8-12,14-15H,6-7,13H2,1-2H3,(H,22,23)/b18-12+.
What are the key properties of (E)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
(E)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 309.41 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 13417292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).