2-methyl-8-[methyl(propyl)amino]oct-6-enal

C13H25NO — CID 173051366

IUPAC2-methyl-8-[methyl(propyl)amino]oct-6-enal
SMILESCCCN(C)CC=CCCCC(C)C=O
InChIInChI=1S/C13H25NO/c1-4-10-14(3)11-8-6-5-7-9-13(2)12-15/h6,8,12-13H,4-5,7,9-11H2,1-3H3
InChIKeyWXBIUDJTTJGAHT-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.89
Rot. Bonds9

About 2-methyl-8-[methyl(propyl)amino]oct-6-enal

2-methyl-8-[methyl(propyl)amino]oct-6-enal (PubChem CID 173051366) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 2-methyl-8-[methyl(propyl)amino]oct-6-enal.

Molecular Properties

Compound Name2-methyl-8-[methyl(propyl)amino]oct-6-enal
PubChem CID173051366
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name2-methyl-8-[methyl(propyl)amino]oct-6-enal
SMILESCCCN(C)CC=CCCCC(C)C=O
InChIInChI=1S/C13H25NO/c1-4-10-14(3)11-8-6-5-7-9-13(2)12-15/h6,8,12-13H,4-5,7,9-11H2,1-3H3
InChIKeyWXBIUDJTTJGAHT-UHFFFAOYSA-N
XLogP2.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-methyl-8-[methyl(propyl)amino]oct-6-enal?
The IUPAC name of 2-methyl-8-[methyl(propyl)amino]oct-6-enal (CID 173051366) is 2-methyl-8-[methyl(propyl)amino]oct-6-enal.
What is the SMILES notation for 2-methyl-8-[methyl(propyl)amino]oct-6-enal?
The canonical SMILES for 2-methyl-8-[methyl(propyl)amino]oct-6-enal is CCCN(C)CC=CCCCC(C)C=O.
What is the InChIKey of 2-methyl-8-[methyl(propyl)amino]oct-6-enal?
The InChIKey is WXBIUDJTTJGAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-4-10-14(3)11-8-6-5-7-9-13(2)12-15/h6,8,12-13H,4-5,7,9-11H2,1-3H3.
What are the key properties of 2-methyl-8-[methyl(propyl)amino]oct-6-enal?
2-methyl-8-[methyl(propyl)amino]oct-6-enal has a molecular weight of 211.35 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[methyl(propyl)amino]oct-6-enal is sourced from PubChem (CID 173051366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).