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

C13H21NO3 — CID 59266740

IUPACmethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C13H21NO3/c1-10(2)6-5-7-11(3)8-9-14-12(15)13(16)17-4/h6,8H,5,7,9H2,1-4H3,(H,14,15)/b11-8+
InChIKeyYNYZYKPWDGZJAM-DHZHZOJOSA-N
MW239.31 g/mol
LogP1.97
Rot. Bonds5

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

methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate (PubChem CID 59266740) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate
PubChem CID59266740
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C13H21NO3/c1-10(2)6-5-7-11(3)8-9-14-12(15)13(16)17-4/h6,8H,5,7,9H2,1-4H3,(H,14,15)/b11-8+
InChIKeyYNYZYKPWDGZJAM-DHZHZOJOSA-N
XLogP1.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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]-2-oxoacetate?
The IUPAC name of methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate (CID 59266740) is methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate is COC(=O)C(=O)NC/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate?
The InChIKey is YNYZYKPWDGZJAM-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10(2)6-5-7-11(3)8-9-14-12(15)13(16)17-4/h6,8H,5,7,9H2,1-4H3,(H,14,15)/b11-8+.
What are the key properties of methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate?
methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate has a molecular weight of 239.31 g/mol, XLogP of 1.97, 5 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]-2-oxoacetate is sourced from PubChem (CID 59266740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).