2-[4-[(3Z)-3-hydroxyiminocyclohexyl]phenyl]propanoic acid

C15H19NO3 — CID 6537325

IUPAC2-[4-[(3Z)-3-hydroxyiminocyclohexyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C2CCC/C(=N/O)C2)cc1
InChIInChI=1S/C15H19NO3/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(9-13)16-19/h5-8,10,13,19H,2-4,9H2,1H3,(H,17,18)/b16-14-
InChIKeyIQPPOXSMSDPZKU-PEZBUJJGSA-N
MW261.32 g/mol
LogP3.36
Rot. Bonds3

About 2-[4-[(3Z)-3-hydroxyiminocyclohexyl]phenyl]propanoic acid

2-[4-[(3Z)-3-hydroxyiminocyclohexyl]phenyl]propanoic acid (PubChem CID 6537325) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-hydroxyiminocyclohexyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(3Z)-3-hydroxyiminocyclohexyl]phenyl]propanoic acid
PubChem CID6537325
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-[4-[(3Z)-3-hydroxyiminocyclohexyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C2CCC/C(=N/O)C2)cc1
InChIInChI=1S/C15H19NO3/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(9-13)16-19/h5-8,10,13,19H,2-4,9H2,1H3,(H,17,18)/b16-14-
InChIKeyIQPPOXSMSDPZKU-PEZBUJJGSA-N
XLogP3.36
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.36
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-[(3Z)-3-hydroxyiminocyclohexyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(3Z)-3-hydroxyiminocyclohexyl]phenyl]propanoic acid (CID 6537325) is 2-[4-[(3Z)-3-hydroxyiminocyclohexyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(3Z)-3-hydroxyiminocyclohexyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(3Z)-3-hydroxyiminocyclohexyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(C2CCC/C(=N/O)C2)cc1.
What is the InChIKey of 2-[4-[(3Z)-3-hydroxyiminocyclohexyl]phenyl]propanoic acid?
The InChIKey is IQPPOXSMSDPZKU-PEZBUJJGSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(9-13)16-19/h5-8,10,13,19H,2-4,9H2,1H3,(H,17,18)/b16-14-.
What are the key properties of 2-[4-[(3Z)-3-hydroxyiminocyclohexyl]phenyl]propanoic acid?
2-[4-[(3Z)-3-hydroxyiminocyclohexyl]phenyl]propanoic acid has a molecular weight of 261.32 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3Z)-3-hydroxyiminocyclohexyl]phenyl]propanoic acid is sourced from PubChem (CID 6537325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).