methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]acetate

C13H23NO2 — CID 15337841

IUPACmethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]acetate
SMILESCOC(=O)CNC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C13H23NO2/c1-11(2)6-5-7-12(3)8-9-14-10-13(15)16-4/h6,8,14H,5,7,9-10H2,1-4H3/b12-8+
InChIKeyFNEVEXZFDREZKS-XYOKQWHBSA-N
MW225.33 g/mol
LogP2.44
Rot. Bonds7

About methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]acetate

methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]acetate (PubChem CID 15337841) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]acetate
PubChem CID15337841
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namemethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]acetate
SMILESCOC(=O)CNC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C13H23NO2/c1-11(2)6-5-7-12(3)8-9-14-10-13(15)16-4/h6,8,14H,5,7,9-10H2,1-4H3/b12-8+
InChIKeyFNEVEXZFDREZKS-XYOKQWHBSA-N
XLogP2.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]acetate?
The IUPAC name of methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]acetate (CID 15337841) is methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]acetate is COC(=O)CNC/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]acetate?
The InChIKey is FNEVEXZFDREZKS-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H23NO2/c1-11(2)6-5-7-12(3)8-9-14-10-13(15)16-4/h6,8,14H,5,7,9-10H2,1-4H3/b12-8+.
What are the key properties of methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]acetate?
methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]acetate has a molecular weight of 225.33 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]acetate is sourced from PubChem (CID 15337841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).