6-amino-2-[(E)-3-phenylprop-2-enyl]hexanoic acid

C15H21NO2 — CID 104681542

IUPAC6-amino-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
SMILESNCCCCC(C/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO2/c16-12-5-4-10-14(15(17)18)11-6-9-13-7-2-1-3-8-13/h1-3,6-9,14H,4-5,10-12,16H2,(H,17,18)/b9-6+
InChIKeyMMAXLWJKAOATSN-RMKNXTFCSA-N
MW247.34 g/mol
LogP2.92
Rot. Bonds8

About 6-amino-2-[(E)-3-phenylprop-2-enyl]hexanoic acid

6-amino-2-[(E)-3-phenylprop-2-enyl]hexanoic acid (PubChem CID 104681542) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 6-amino-2-[(E)-3-phenylprop-2-enyl]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
PubChem CID104681542
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name6-amino-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
SMILESNCCCCC(C/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO2/c16-12-5-4-10-14(15(17)18)11-6-9-13-7-2-1-3-8-13/h1-3,6-9,14H,4-5,10-12,16H2,(H,17,18)/b9-6+
InChIKeyMMAXLWJKAOATSN-RMKNXTFCSA-N
XLogP2.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
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 6-amino-2-[(E)-3-phenylprop-2-enyl]hexanoic acid?
The IUPAC name of 6-amino-2-[(E)-3-phenylprop-2-enyl]hexanoic acid (CID 104681542) is 6-amino-2-[(E)-3-phenylprop-2-enyl]hexanoic acid.
What is the SMILES notation for 6-amino-2-[(E)-3-phenylprop-2-enyl]hexanoic acid?
The canonical SMILES for 6-amino-2-[(E)-3-phenylprop-2-enyl]hexanoic acid is NCCCCC(C/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of 6-amino-2-[(E)-3-phenylprop-2-enyl]hexanoic acid?
The InChIKey is MMAXLWJKAOATSN-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H21NO2/c16-12-5-4-10-14(15(17)18)11-6-9-13-7-2-1-3-8-13/h1-3,6-9,14H,4-5,10-12,16H2,(H,17,18)/b9-6+.
What are the key properties of 6-amino-2-[(E)-3-phenylprop-2-enyl]hexanoic acid?
6-amino-2-[(E)-3-phenylprop-2-enyl]hexanoic acid has a molecular weight of 247.34 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(E)-3-phenylprop-2-enyl]hexanoic acid is sourced from PubChem (CID 104681542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).