(E)-6-(2-methoxyethylamino)hex-4-en-3-one

C9H17NO2 — CID 135183495

IUPAC(E)-6-(2-methoxyethylamino)hex-4-en-3-one
SMILESCCC(=O)/C=C/CNCCOC
InChIInChI=1S/C9H17NO2/c1-3-9(11)5-4-6-10-7-8-12-2/h4-5,10H,3,6-8H2,1-2H3/b5-4+
InChIKeyQBKMTIKEXZQAGP-SNAWJCMRSA-N
MW171.24 g/mol
LogP0.76
Rot. Bonds7

About (E)-6-(2-methoxyethylamino)hex-4-en-3-one

(E)-6-(2-methoxyethylamino)hex-4-en-3-one (PubChem CID 135183495) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (E)-6-(2-methoxyethylamino)hex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-(2-methoxyethylamino)hex-4-en-3-one
PubChem CID135183495
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(E)-6-(2-methoxyethylamino)hex-4-en-3-one
SMILESCCC(=O)/C=C/CNCCOC
InChIInChI=1S/C9H17NO2/c1-3-9(11)5-4-6-10-7-8-12-2/h4-5,10H,3,6-8H2,1-2H3/b5-4+
InChIKeyQBKMTIKEXZQAGP-SNAWJCMRSA-N
XLogP0.76
TPSA38.33 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 ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(2-methoxyethylamino)hex-4-en-3-one?
The IUPAC name of (E)-6-(2-methoxyethylamino)hex-4-en-3-one (CID 135183495) is (E)-6-(2-methoxyethylamino)hex-4-en-3-one.
What is the SMILES notation for (E)-6-(2-methoxyethylamino)hex-4-en-3-one?
The canonical SMILES for (E)-6-(2-methoxyethylamino)hex-4-en-3-one is CCC(=O)/C=C/CNCCOC.
What is the InChIKey of (E)-6-(2-methoxyethylamino)hex-4-en-3-one?
The InChIKey is QBKMTIKEXZQAGP-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-9(11)5-4-6-10-7-8-12-2/h4-5,10H,3,6-8H2,1-2H3/b5-4+.
What are the key properties of (E)-6-(2-methoxyethylamino)hex-4-en-3-one?
(E)-6-(2-methoxyethylamino)hex-4-en-3-one has a molecular weight of 171.24 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(2-methoxyethylamino)hex-4-en-3-one is sourced from PubChem (CID 135183495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).