1-(4-aminooxan-4-yl)-3-methylbut-3-en-1-one

C10H17NO2 — CID 116604711

IUPAC1-(4-aminooxan-4-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1(N)CCOCC1
InChIInChI=1S/C10H17NO2/c1-8(2)7-9(12)10(11)3-5-13-6-4-10/h1,3-7,11H2,2H3
InChIKeyBXCIMYBBATUXHZ-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.03
Rot. Bonds3

About 1-(4-aminooxan-4-yl)-3-methylbut-3-en-1-one

1-(4-aminooxan-4-yl)-3-methylbut-3-en-1-one (PubChem CID 116604711) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-(4-aminooxan-4-yl)-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-(4-aminooxan-4-yl)-3-methylbut-3-en-1-one
PubChem CID116604711
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name1-(4-aminooxan-4-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1(N)CCOCC1
InChIInChI=1S/C10H17NO2/c1-8(2)7-9(12)10(11)3-5-13-6-4-10/h1,3-7,11H2,2H3
InChIKeyBXCIMYBBATUXHZ-UHFFFAOYSA-N
XLogP1.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.03
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-methylbut-3-en-1-one?
The IUPAC name of 1-(4-aminooxan-4-yl)-3-methylbut-3-en-1-one (CID 116604711) is 1-(4-aminooxan-4-yl)-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-(4-aminooxan-4-yl)-3-methylbut-3-en-1-one?
The canonical SMILES for 1-(4-aminooxan-4-yl)-3-methylbut-3-en-1-one is C=C(C)CC(=O)C1(N)CCOCC1.
What is the InChIKey of 1-(4-aminooxan-4-yl)-3-methylbut-3-en-1-one?
The InChIKey is BXCIMYBBATUXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-8(2)7-9(12)10(11)3-5-13-6-4-10/h1,3-7,11H2,2H3.
What are the key properties of 1-(4-aminooxan-4-yl)-3-methylbut-3-en-1-one?
1-(4-aminooxan-4-yl)-3-methylbut-3-en-1-one has a molecular weight of 183.25 g/mol, XLogP of 1.03, 3 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-methylbut-3-en-1-one is sourced from PubChem (CID 116604711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).