5-propan-2-yliminooctan-3-one

C11H21NO — CID 139343036

IUPAC5-propan-2-yliminooctan-3-one
SMILESCCC/C(CC(=O)CC)=N\C(C)C
InChIInChI=1S/C11H21NO/c1-5-7-10(12-9(3)4)8-11(13)6-2/h9H,5-8H2,1-4H3/b12-10+
InChIKeyNXUFRGINAADEED-ZRDIBKRKSA-N
MW183.29 g/mol
LogP3.01
Rot. Bonds6

About 5-propan-2-yliminooctan-3-one

5-propan-2-yliminooctan-3-one (PubChem CID 139343036) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 5-propan-2-yliminooctan-3-one.

Molecular Properties

Compound Name5-propan-2-yliminooctan-3-one
PubChem CID139343036
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name5-propan-2-yliminooctan-3-one
SMILESCCC/C(CC(=O)CC)=N\C(C)C
InChIInChI=1S/C11H21NO/c1-5-7-10(12-9(3)4)8-11(13)6-2/h9H,5-8H2,1-4H3/b12-10+
InChIKeyNXUFRGINAADEED-ZRDIBKRKSA-N
XLogP3.01
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-propan-2-yliminooctan-3-one?
The IUPAC name of 5-propan-2-yliminooctan-3-one (CID 139343036) is 5-propan-2-yliminooctan-3-one.
What is the SMILES notation for 5-propan-2-yliminooctan-3-one?
The canonical SMILES for 5-propan-2-yliminooctan-3-one is CCC/C(CC(=O)CC)=N\C(C)C.
What is the InChIKey of 5-propan-2-yliminooctan-3-one?
The InChIKey is NXUFRGINAADEED-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H21NO/c1-5-7-10(12-9(3)4)8-11(13)6-2/h9H,5-8H2,1-4H3/b12-10+.
What are the key properties of 5-propan-2-yliminooctan-3-one?
5-propan-2-yliminooctan-3-one has a molecular weight of 183.29 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yliminooctan-3-one is sourced from PubChem (CID 139343036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).