3-amino-1-propoxyhex-5-en-2-one

C9H17NO2 — CID 116606997

IUPAC3-amino-1-propoxyhex-5-en-2-one
SMILESC=CCC(N)C(=O)COCCC
InChIInChI=1S/C9H17NO2/c1-3-5-8(10)9(11)7-12-6-4-2/h3,8H,1,4-7,10H2,2H3
InChIKeyKAUQCZCPWVFDOQ-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.89
Rot. Bonds7

About 3-amino-1-propoxyhex-5-en-2-one

3-amino-1-propoxyhex-5-en-2-one (PubChem CID 116606997) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-amino-1-propoxyhex-5-en-2-one.

Molecular Properties

Compound Name3-amino-1-propoxyhex-5-en-2-one
PubChem CID116606997
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-amino-1-propoxyhex-5-en-2-one
SMILESC=CCC(N)C(=O)COCCC
InChIInChI=1S/C9H17NO2/c1-3-5-8(10)9(11)7-12-6-4-2/h3,8H,1,4-7,10H2,2H3
InChIKeyKAUQCZCPWVFDOQ-UHFFFAOYSA-N
XLogP0.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.89
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 3-amino-1-propoxyhex-5-en-2-one?
The IUPAC name of 3-amino-1-propoxyhex-5-en-2-one (CID 116606997) is 3-amino-1-propoxyhex-5-en-2-one.
What is the SMILES notation for 3-amino-1-propoxyhex-5-en-2-one?
The canonical SMILES for 3-amino-1-propoxyhex-5-en-2-one is C=CCC(N)C(=O)COCCC.
What is the InChIKey of 3-amino-1-propoxyhex-5-en-2-one?
The InChIKey is KAUQCZCPWVFDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-5-8(10)9(11)7-12-6-4-2/h3,8H,1,4-7,10H2,2H3.
What are the key properties of 3-amino-1-propoxyhex-5-en-2-one?
3-amino-1-propoxyhex-5-en-2-one has a molecular weight of 171.24 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-propoxyhex-5-en-2-one is sourced from PubChem (CID 116606997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).