4-amino-5-(3-aminopropyl)-2,7-dimethylocta-1,7-diene-3,6-dione

C13H22N2O2 — CID 57037958

IUPAC4-amino-5-(3-aminopropyl)-2,7-dimethylocta-1,7-diene-3,6-dione
SMILESC=C(C)C(=O)C(N)C(CCCN)C(=O)C(=C)C
InChIInChI=1S/C13H22N2O2/c1-8(2)12(16)10(6-5-7-14)11(15)13(17)9(3)4/h10-11H,1,3,5-7,14-15H2,2,4H3
InChIKeyJENREPBWVGFGLD-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.96
Rot. Bonds8

About 4-amino-5-(3-aminopropyl)-2,7-dimethylocta-1,7-diene-3,6-dione

4-amino-5-(3-aminopropyl)-2,7-dimethylocta-1,7-diene-3,6-dione (PubChem CID 57037958) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-amino-5-(3-aminopropyl)-2,7-dimethylocta-1,7-diene-3,6-dione.

Molecular Properties

Compound Name4-amino-5-(3-aminopropyl)-2,7-dimethylocta-1,7-diene-3,6-dione
PubChem CID57037958
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4-amino-5-(3-aminopropyl)-2,7-dimethylocta-1,7-diene-3,6-dione
SMILESC=C(C)C(=O)C(N)C(CCCN)C(=O)C(=C)C
InChIInChI=1S/C13H22N2O2/c1-8(2)12(16)10(6-5-7-14)11(15)13(17)9(3)4/h10-11H,1,3,5-7,14-15H2,2,4H3
InChIKeyJENREPBWVGFGLD-UHFFFAOYSA-N
XLogP0.96
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(3-aminopropyl)-2,7-dimethylocta-1,7-diene-3,6-dione?
The IUPAC name of 4-amino-5-(3-aminopropyl)-2,7-dimethylocta-1,7-diene-3,6-dione (CID 57037958) is 4-amino-5-(3-aminopropyl)-2,7-dimethylocta-1,7-diene-3,6-dione.
What is the SMILES notation for 4-amino-5-(3-aminopropyl)-2,7-dimethylocta-1,7-diene-3,6-dione?
The canonical SMILES for 4-amino-5-(3-aminopropyl)-2,7-dimethylocta-1,7-diene-3,6-dione is C=C(C)C(=O)C(N)C(CCCN)C(=O)C(=C)C.
What is the InChIKey of 4-amino-5-(3-aminopropyl)-2,7-dimethylocta-1,7-diene-3,6-dione?
The InChIKey is JENREPBWVGFGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-8(2)12(16)10(6-5-7-14)11(15)13(17)9(3)4/h10-11H,1,3,5-7,14-15H2,2,4H3.
What are the key properties of 4-amino-5-(3-aminopropyl)-2,7-dimethylocta-1,7-diene-3,6-dione?
4-amino-5-(3-aminopropyl)-2,7-dimethylocta-1,7-diene-3,6-dione has a molecular weight of 238.33 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(3-aminopropyl)-2,7-dimethylocta-1,7-diene-3,6-dione is sourced from PubChem (CID 57037958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).