1-(4-aminooxan-4-yl)-3-methylidenepentan-1-one

C11H19NO2 — CID 116604774

IUPAC1-(4-aminooxan-4-yl)-3-methylidenepentan-1-one
SMILESC=C(CC)CC(=O)C1(N)CCOCC1
InChIInChI=1S/C11H19NO2/c1-3-9(2)8-10(13)11(12)4-6-14-7-5-11/h2-8,12H2,1H3
InChIKeyQXYYBZGPTJBYLI-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.42
Rot. Bonds4

About 1-(4-aminooxan-4-yl)-3-methylidenepentan-1-one

1-(4-aminooxan-4-yl)-3-methylidenepentan-1-one (PubChem CID 116604774) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-(4-aminooxan-4-yl)-3-methylidenepentan-1-one.

Molecular Properties

Compound Name1-(4-aminooxan-4-yl)-3-methylidenepentan-1-one
PubChem CID116604774
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-(4-aminooxan-4-yl)-3-methylidenepentan-1-one
SMILESC=C(CC)CC(=O)C1(N)CCOCC1
InChIInChI=1S/C11H19NO2/c1-3-9(2)8-10(13)11(12)4-6-14-7-5-11/h2-8,12H2,1H3
InChIKeyQXYYBZGPTJBYLI-UHFFFAOYSA-N
XLogP1.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminooxan-4-yl)-3-methylidenepentan-1-one?
The IUPAC name of 1-(4-aminooxan-4-yl)-3-methylidenepentan-1-one (CID 116604774) is 1-(4-aminooxan-4-yl)-3-methylidenepentan-1-one.
What is the SMILES notation for 1-(4-aminooxan-4-yl)-3-methylidenepentan-1-one?
The canonical SMILES for 1-(4-aminooxan-4-yl)-3-methylidenepentan-1-one is C=C(CC)CC(=O)C1(N)CCOCC1.
What is the InChIKey of 1-(4-aminooxan-4-yl)-3-methylidenepentan-1-one?
The InChIKey is QXYYBZGPTJBYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-9(2)8-10(13)11(12)4-6-14-7-5-11/h2-8,12H2,1H3.
What are the key properties of 1-(4-aminooxan-4-yl)-3-methylidenepentan-1-one?
1-(4-aminooxan-4-yl)-3-methylidenepentan-1-one has a molecular weight of 197.28 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminooxan-4-yl)-3-methylidenepentan-1-one is sourced from PubChem (CID 116604774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).