(2Z)-2-[(E)-3-phenylprop-2-enoxy]iminobutanoic acid

C13H15NO3 — CID 88724096

IUPAC(2Z)-2-[(E)-3-phenylprop-2-enoxy]iminobutanoic acid
SMILESCC/C(=N/OC/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO3/c1-2-12(13(15)16)14-17-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3,(H,15,16)/b9-6+,14-12-
InChIKeyZCPRJSWTOSONJW-QQZWAFJOSA-N
MW233.27 g/mol
LogP2.57
Rot. Bonds6

About (2Z)-2-[(E)-3-phenylprop-2-enoxy]iminobutanoic acid

(2Z)-2-[(E)-3-phenylprop-2-enoxy]iminobutanoic acid (PubChem CID 88724096) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-phenylprop-2-enoxy]iminobutanoic acid.

Molecular Properties

Compound Name(2Z)-2-[(E)-3-phenylprop-2-enoxy]iminobutanoic acid
PubChem CID88724096
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2Z)-2-[(E)-3-phenylprop-2-enoxy]iminobutanoic acid
SMILESCC/C(=N/OC/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO3/c1-2-12(13(15)16)14-17-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3,(H,15,16)/b9-6+,14-12-
InChIKeyZCPRJSWTOSONJW-QQZWAFJOSA-N
XLogP2.57
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(E)-3-phenylprop-2-enoxy]iminopropanoic acid
CID 88624450
2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride
CID 88722523
[(E)-3-phenylprop-2-enyl] nitrite
CID 13161442
2-[3-(3-chlorophenyl)prop-2-enoxyimino]propanoic acid
CID 54154875
(2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid
CID 13041001
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate
CID 11086061
[(E)-3-phenylprop-2-enyl] prop-2-enyl carbonate
CID 13272699
2-(2-phenoxypropoxyimino)butanoic acid
CID 54384745
ethyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate
CID 14940603

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-3-phenylprop-2-enoxy]iminobutanoic acid?
The IUPAC name of (2Z)-2-[(E)-3-phenylprop-2-enoxy]iminobutanoic acid (CID 88724096) is (2Z)-2-[(E)-3-phenylprop-2-enoxy]iminobutanoic acid.
What is the SMILES notation for (2Z)-2-[(E)-3-phenylprop-2-enoxy]iminobutanoic acid?
The canonical SMILES for (2Z)-2-[(E)-3-phenylprop-2-enoxy]iminobutanoic acid is CC/C(=N/OC/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of (2Z)-2-[(E)-3-phenylprop-2-enoxy]iminobutanoic acid?
The InChIKey is ZCPRJSWTOSONJW-QQZWAFJOSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-12(13(15)16)14-17-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3,(H,15,16)/b9-6+,14-12-.
What are the key properties of (2Z)-2-[(E)-3-phenylprop-2-enoxy]iminobutanoic acid?
(2Z)-2-[(E)-3-phenylprop-2-enoxy]iminobutanoic acid has a molecular weight of 233.27 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-3-phenylprop-2-enoxy]iminobutanoic acid is sourced from PubChem (CID 88724096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).