1-(diethylamino)-5-methylhex-4-en-3-one;hydrochloride

C11H22ClNO — CID 3028618

IUPAC1-(diethylamino)-5-methylhex-4-en-3-one;hydrochloride
SMILESCCN(CC)CCC(=O)C=C(C)C.Cl
InChIInChI=1S/C11H21NO.ClH/c1-5-12(6-2)8-7-11(13)9-10(3)4;/h9H,5-8H2,1-4H3;1H
InChIKeyWGKOUBNVXVZLAL-UHFFFAOYSA-N
MW219.76 g/mol
LogP2.68
Rot. Bonds6

About 1-(diethylamino)-5-methylhex-4-en-3-one;hydrochloride

1-(diethylamino)-5-methylhex-4-en-3-one;hydrochloride (PubChem CID 3028618) has the molecular formula C11H22ClNO and a molecular weight of 219.76 g/mol. Its IUPAC name is 1-(diethylamino)-5-methylhex-4-en-3-one;hydrochloride.

Molecular Properties

Compound Name1-(diethylamino)-5-methylhex-4-en-3-one;hydrochloride
PubChem CID3028618
Molecular FormulaC11H22ClNO
Molecular Weight219.76 g/mol
Exact Mass219.14
IUPAC Name1-(diethylamino)-5-methylhex-4-en-3-one;hydrochloride
SMILESCCN(CC)CCC(=O)C=C(C)C.Cl
InChIInChI=1S/C11H21NO.ClH/c1-5-12(6-2)8-7-11(13)9-10(3)4;/h9H,5-8H2,1-4H3;1H
InChIKeyWGKOUBNVXVZLAL-UHFFFAOYSA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.76
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)-5-methylhex-4-en-3-one;hydrochloride?
The IUPAC name of 1-(diethylamino)-5-methylhex-4-en-3-one;hydrochloride (CID 3028618) is 1-(diethylamino)-5-methylhex-4-en-3-one;hydrochloride.
What is the SMILES notation for 1-(diethylamino)-5-methylhex-4-en-3-one;hydrochloride?
The canonical SMILES for 1-(diethylamino)-5-methylhex-4-en-3-one;hydrochloride is CCN(CC)CCC(=O)C=C(C)C.Cl.
What is the InChIKey of 1-(diethylamino)-5-methylhex-4-en-3-one;hydrochloride?
The InChIKey is WGKOUBNVXVZLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO.ClH/c1-5-12(6-2)8-7-11(13)9-10(3)4;/h9H,5-8H2,1-4H3;1H.
What are the key properties of 1-(diethylamino)-5-methylhex-4-en-3-one;hydrochloride?
1-(diethylamino)-5-methylhex-4-en-3-one;hydrochloride has a molecular weight of 219.76 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)-5-methylhex-4-en-3-one;hydrochloride is sourced from PubChem (CID 3028618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).