2-[4-[[(2Z)-2-hydroxyiminocycloheptyl]methyl]phenyl]propanoic acid

C17H23NO3 — CID 21312284

IUPAC2-[4-[[(2Z)-2-hydroxyiminocycloheptyl]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC2CCCCC/C2=N/O)cc1
InChIInChI=1S/C17H23NO3/c1-12(17(19)20)14-9-7-13(8-10-14)11-15-5-3-2-4-6-16(15)18-21/h7-10,12,15,21H,2-6,11H2,1H3,(H,19,20)/b18-16-
InChIKeyCBKJQHCKQGNIIA-VLGSPTGOSA-N
MW289.38 g/mol
LogP3.83
Rot. Bonds4

About 2-[4-[[(2Z)-2-hydroxyiminocycloheptyl]methyl]phenyl]propanoic acid

2-[4-[[(2Z)-2-hydroxyiminocycloheptyl]methyl]phenyl]propanoic acid (PubChem CID 21312284) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[4-[[(2Z)-2-hydroxyiminocycloheptyl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[(2Z)-2-hydroxyiminocycloheptyl]methyl]phenyl]propanoic acid
PubChem CID21312284
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-[4-[[(2Z)-2-hydroxyiminocycloheptyl]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC2CCCCC/C2=N/O)cc1
InChIInChI=1S/C17H23NO3/c1-12(17(19)20)14-9-7-13(8-10-14)11-15-5-3-2-4-6-16(15)18-21/h7-10,12,15,21H,2-6,11H2,1H3,(H,19,20)/b18-16-
InChIKeyCBKJQHCKQGNIIA-VLGSPTGOSA-N
XLogP3.83
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2Z)-2-hydroxyiminocycloheptyl]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[(2Z)-2-hydroxyiminocycloheptyl]methyl]phenyl]propanoic acid (CID 21312284) is 2-[4-[[(2Z)-2-hydroxyiminocycloheptyl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[(2Z)-2-hydroxyiminocycloheptyl]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[(2Z)-2-hydroxyiminocycloheptyl]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CC2CCCCC/C2=N/O)cc1.
What is the InChIKey of 2-[4-[[(2Z)-2-hydroxyiminocycloheptyl]methyl]phenyl]propanoic acid?
The InChIKey is CBKJQHCKQGNIIA-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(17(19)20)14-9-7-13(8-10-14)11-15-5-3-2-4-6-16(15)18-21/h7-10,12,15,21H,2-6,11H2,1H3,(H,19,20)/b18-16-.
What are the key properties of 2-[4-[[(2Z)-2-hydroxyiminocycloheptyl]methyl]phenyl]propanoic acid?
2-[4-[[(2Z)-2-hydroxyiminocycloheptyl]methyl]phenyl]propanoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2Z)-2-hydroxyiminocycloheptyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 21312284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).