2-(benzylideneamino)hex-5-enoic acid

C13H15NO2 — CID 54464625

IUPAC2-(benzylideneamino)hex-5-enoic acid
SMILESC=CCCC(/N=C/c1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO2/c1-2-3-9-12(13(15)16)14-10-11-7-5-4-6-8-11/h2,4-8,10,12H,1,3,9H2,(H,15,16)/b14-10+
InChIKeyXDZGWEDGGARNQR-GXDHUFHOSA-N
MW217.27 g/mol
LogP2.52
Rot. Bonds6

About 2-(benzylideneamino)hex-5-enoic acid

2-(benzylideneamino)hex-5-enoic acid (PubChem CID 54464625) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(benzylideneamino)hex-5-enoic acid.

Molecular Properties

Compound Name2-(benzylideneamino)hex-5-enoic acid
PubChem CID54464625
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(benzylideneamino)hex-5-enoic acid
SMILESC=CCCC(/N=C/c1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO2/c1-2-3-9-12(13(15)16)14-10-11-7-5-4-6-8-11/h2,4-8,10,12H,1,3,9H2,(H,15,16)/b14-10+
InChIKeyXDZGWEDGGARNQR-GXDHUFHOSA-N
XLogP2.52
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylideneamino)hex-5-enoic acid?
The IUPAC name of 2-(benzylideneamino)hex-5-enoic acid (CID 54464625) is 2-(benzylideneamino)hex-5-enoic acid.
What is the SMILES notation for 2-(benzylideneamino)hex-5-enoic acid?
The canonical SMILES for 2-(benzylideneamino)hex-5-enoic acid is C=CCCC(/N=C/c1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzylideneamino)hex-5-enoic acid?
The InChIKey is XDZGWEDGGARNQR-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-3-9-12(13(15)16)14-10-11-7-5-4-6-8-11/h2,4-8,10,12H,1,3,9H2,(H,15,16)/b14-10+.
What are the key properties of 2-(benzylideneamino)hex-5-enoic acid?
2-(benzylideneamino)hex-5-enoic acid has a molecular weight of 217.27 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylideneamino)hex-5-enoic acid is sourced from PubChem (CID 54464625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).