(2S)-2-(3,7-dimethylocta-2,4,6-trienylideneamino)propanoic acid

C13H19NO2 — CID 90740411

IUPAC(2S)-2-(3,7-dimethylocta-2,4,6-trienylideneamino)propanoic acid
SMILESCC(C)=CC=CC(C)=C/C=N/[C@@H](C)C(=O)O
InChIInChI=1S/C13H19NO2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13(15)16/h5-9,12H,1-4H3,(H,15,16)/b7-5?,11-8?,14-9+/t12-/m0/s1
InChIKeyCABBFYVZPWLSNU-FGTVHLKUSA-N
MW221.30 g/mol
LogP3.00
Rot. Bonds5

About (2S)-2-(3,7-dimethylocta-2,4,6-trienylideneamino)propanoic acid

(2S)-2-(3,7-dimethylocta-2,4,6-trienylideneamino)propanoic acid (PubChem CID 90740411) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (2S)-2-(3,7-dimethylocta-2,4,6-trienylideneamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,7-dimethylocta-2,4,6-trienylideneamino)propanoic acid
PubChem CID90740411
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(2S)-2-(3,7-dimethylocta-2,4,6-trienylideneamino)propanoic acid
SMILESCC(C)=CC=CC(C)=C/C=N/[C@@H](C)C(=O)O
InChIInChI=1S/C13H19NO2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13(15)16/h5-9,12H,1-4H3,(H,15,16)/b7-5?,11-8?,14-9+/t12-/m0/s1
InChIKeyCABBFYVZPWLSNU-FGTVHLKUSA-N
XLogP3.00
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,7-dimethylocta-2,4,6-trienylideneamino)propanoic acid?
The IUPAC name of (2S)-2-(3,7-dimethylocta-2,4,6-trienylideneamino)propanoic acid (CID 90740411) is (2S)-2-(3,7-dimethylocta-2,4,6-trienylideneamino)propanoic acid.
What is the SMILES notation for (2S)-2-(3,7-dimethylocta-2,4,6-trienylideneamino)propanoic acid?
The canonical SMILES for (2S)-2-(3,7-dimethylocta-2,4,6-trienylideneamino)propanoic acid is CC(C)=CC=CC(C)=C/C=N/[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(3,7-dimethylocta-2,4,6-trienylideneamino)propanoic acid?
The InChIKey is CABBFYVZPWLSNU-FGTVHLKUSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13(15)16/h5-9,12H,1-4H3,(H,15,16)/b7-5?,11-8?,14-9+/t12-/m0/s1.
What are the key properties of (2S)-2-(3,7-dimethylocta-2,4,6-trienylideneamino)propanoic acid?
(2S)-2-(3,7-dimethylocta-2,4,6-trienylideneamino)propanoic acid has a molecular weight of 221.30 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,7-dimethylocta-2,4,6-trienylideneamino)propanoic acid is sourced from PubChem (CID 90740411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).