1-[5-(aminomethyl)oxolan-2-yl]hex-5-en-1-one

C11H19NO2 — CID 116589210

IUPAC1-[5-(aminomethyl)oxolan-2-yl]hex-5-en-1-one
SMILESC=CCCCC(=O)C1CCC(CN)O1
InChIInChI=1S/C11H19NO2/c1-2-3-4-5-10(13)11-7-6-9(8-12)14-11/h2,9,11H,1,3-8,12H2
InChIKeyJMUVULSDNWCRIG-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.42
Rot. Bonds6

About 1-[5-(aminomethyl)oxolan-2-yl]hex-5-en-1-one

1-[5-(aminomethyl)oxolan-2-yl]hex-5-en-1-one (PubChem CID 116589210) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-[5-(aminomethyl)oxolan-2-yl]hex-5-en-1-one.

Molecular Properties

Compound Name1-[5-(aminomethyl)oxolan-2-yl]hex-5-en-1-one
PubChem CID116589210
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-[5-(aminomethyl)oxolan-2-yl]hex-5-en-1-one
SMILESC=CCCCC(=O)C1CCC(CN)O1
InChIInChI=1S/C11H19NO2/c1-2-3-4-5-10(13)11-7-6-9(8-12)14-11/h2,9,11H,1,3-8,12H2
InChIKeyJMUVULSDNWCRIG-UHFFFAOYSA-N
XLogP1.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': '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 1-[5-(aminomethyl)oxolan-2-yl]hex-5-en-1-one?
The IUPAC name of 1-[5-(aminomethyl)oxolan-2-yl]hex-5-en-1-one (CID 116589210) is 1-[5-(aminomethyl)oxolan-2-yl]hex-5-en-1-one.
What is the SMILES notation for 1-[5-(aminomethyl)oxolan-2-yl]hex-5-en-1-one?
The canonical SMILES for 1-[5-(aminomethyl)oxolan-2-yl]hex-5-en-1-one is C=CCCCC(=O)C1CCC(CN)O1.
What is the InChIKey of 1-[5-(aminomethyl)oxolan-2-yl]hex-5-en-1-one?
The InChIKey is JMUVULSDNWCRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-2-3-4-5-10(13)11-7-6-9(8-12)14-11/h2,9,11H,1,3-8,12H2.
What are the key properties of 1-[5-(aminomethyl)oxolan-2-yl]hex-5-en-1-one?
1-[5-(aminomethyl)oxolan-2-yl]hex-5-en-1-one has a molecular weight of 197.28 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)oxolan-2-yl]hex-5-en-1-one is sourced from PubChem (CID 116589210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).