6-methylidene-8-(propylamino)octan-4-one

C12H23NO — CID 166967404

IUPAC6-methylidene-8-(propylamino)octan-4-one
SMILESC=C(CCNCCC)CC(=O)CCC
InChIInChI=1S/C12H23NO/c1-4-6-12(14)10-11(3)7-9-13-8-5-2/h13H,3-10H2,1-2H3
InChIKeyCJBMOLUIMUAYGL-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.69
Rot. Bonds9

About 6-methylidene-8-(propylamino)octan-4-one

6-methylidene-8-(propylamino)octan-4-one (PubChem CID 166967404) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 6-methylidene-8-(propylamino)octan-4-one.

Molecular Properties

Compound Name6-methylidene-8-(propylamino)octan-4-one
PubChem CID166967404
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name6-methylidene-8-(propylamino)octan-4-one
SMILESC=C(CCNCCC)CC(=O)CCC
InChIInChI=1S/C12H23NO/c1-4-6-12(14)10-11(3)7-9-13-8-5-2/h13H,3-10H2,1-2H3
InChIKeyCJBMOLUIMUAYGL-UHFFFAOYSA-N
XLogP2.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-methylidene-8-(propylamino)octan-4-one?
The IUPAC name of 6-methylidene-8-(propylamino)octan-4-one (CID 166967404) is 6-methylidene-8-(propylamino)octan-4-one.
What is the SMILES notation for 6-methylidene-8-(propylamino)octan-4-one?
The canonical SMILES for 6-methylidene-8-(propylamino)octan-4-one is C=C(CCNCCC)CC(=O)CCC.
What is the InChIKey of 6-methylidene-8-(propylamino)octan-4-one?
The InChIKey is CJBMOLUIMUAYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-6-12(14)10-11(3)7-9-13-8-5-2/h13H,3-10H2,1-2H3.
What are the key properties of 6-methylidene-8-(propylamino)octan-4-one?
6-methylidene-8-(propylamino)octan-4-one has a molecular weight of 197.32 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-8-(propylamino)octan-4-one is sourced from PubChem (CID 166967404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).