4-methylideneoctan-3-imine

C9H17N — CID 123955982

IUPAC4-methylideneoctan-3-imine
SMILES[H]/N=C(\CC)C(=C)CCCC
InChIInChI=1S/C9H17N/c1-4-6-7-8(3)9(10)5-2/h10H,3-7H2,1-2H3/b10-9+
InChIKeyIHEAERUXYMZZEW-MDZDMXLPSA-N
MW139.24 g/mol
LogP3.16
Rot. Bonds5

About 4-methylideneoctan-3-imine

4-methylideneoctan-3-imine (PubChem CID 123955982) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 4-methylideneoctan-3-imine.

Molecular Properties

Compound Name4-methylideneoctan-3-imine
PubChem CID123955982
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name4-methylideneoctan-3-imine
SMILES[H]/N=C(\CC)C(=C)CCCC
InChIInChI=1S/C9H17N/c1-4-6-7-8(3)9(10)5-2/h10H,3-7H2,1-2H3/b10-9+
InChIKeyIHEAERUXYMZZEW-MDZDMXLPSA-N
XLogP3.16
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylideneoctan-3-imine?
The IUPAC name of 4-methylideneoctan-3-imine (CID 123955982) is 4-methylideneoctan-3-imine.
What is the SMILES notation for 4-methylideneoctan-3-imine?
The canonical SMILES for 4-methylideneoctan-3-imine is [H]/N=C(\CC)C(=C)CCCC.
What is the InChIKey of 4-methylideneoctan-3-imine?
The InChIKey is IHEAERUXYMZZEW-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H17N/c1-4-6-7-8(3)9(10)5-2/h10H,3-7H2,1-2H3/b10-9+.
What are the key properties of 4-methylideneoctan-3-imine?
4-methylideneoctan-3-imine has a molecular weight of 139.24 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylideneoctan-3-imine is sourced from PubChem (CID 123955982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).