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

C16H21NO3 — CID 21312278

IUPAC2-[4-[[(2Z)-2-hydroxyiminocyclohexyl]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC2CCCC/C2=N/O)cc1
InChIInChI=1S/C16H21NO3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17-20/h6-9,11,14,20H,2-5,10H2,1H3,(H,18,19)/b17-15-
InChIKeyKWNVJIHRVMOOPH-ICFOKQHNSA-N
MW275.35 g/mol
LogP3.44
Rot. Bonds4

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

2-[4-[[(2Z)-2-hydroxyiminocyclohexyl]methyl]phenyl]propanoic acid (PubChem CID 21312278) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[4-[[(2Z)-2-hydroxyiminocyclohexyl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[(2Z)-2-hydroxyiminocyclohexyl]methyl]phenyl]propanoic acid
PubChem CID21312278
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-[4-[[(2Z)-2-hydroxyiminocyclohexyl]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC2CCCC/C2=N/O)cc1
InChIInChI=1S/C16H21NO3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17-20/h6-9,11,14,20H,2-5,10H2,1H3,(H,18,19)/b17-15-
InChIKeyKWNVJIHRVMOOPH-ICFOKQHNSA-N
XLogP3.44
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.44
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-hydroxyiminocyclohexyl]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[(2Z)-2-hydroxyiminocyclohexyl]methyl]phenyl]propanoic acid (CID 21312278) is 2-[4-[[(2Z)-2-hydroxyiminocyclohexyl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[(2Z)-2-hydroxyiminocyclohexyl]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[(2Z)-2-hydroxyiminocyclohexyl]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CC2CCCC/C2=N/O)cc1.
What is the InChIKey of 2-[4-[[(2Z)-2-hydroxyiminocyclohexyl]methyl]phenyl]propanoic acid?
The InChIKey is KWNVJIHRVMOOPH-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17-20/h6-9,11,14,20H,2-5,10H2,1H3,(H,18,19)/b17-15-.
What are the key properties of 2-[4-[[(2Z)-2-hydroxyiminocyclohexyl]methyl]phenyl]propanoic acid?
2-[4-[[(2Z)-2-hydroxyiminocyclohexyl]methyl]phenyl]propanoic acid has a molecular weight of 275.35 g/mol, XLogP of 3.44, 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-hydroxyiminocyclohexyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 21312278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).