1-(dimethylamino)ethyl 4-hydroxy-2-methylhex-2-enoate;hydrochloride

C11H22ClNO3 — CID 173070429

IUPAC1-(dimethylamino)ethyl 4-hydroxy-2-methylhex-2-enoate;hydrochloride
SMILESCCC(O)C=C(C)C(=O)OC(C)N(C)C.Cl
InChIInChI=1S/C11H21NO3.ClH/c1-6-10(13)7-8(2)11(14)15-9(3)12(4)5;/h7,9-10,13H,6H2,1-5H3;1H
InChIKeyQLHZYNWRYUJROC-UHFFFAOYSA-N
MW251.75 g/mol
LogP1.58
Rot. Bonds5

About 1-(dimethylamino)ethyl 4-hydroxy-2-methylhex-2-enoate;hydrochloride

1-(dimethylamino)ethyl 4-hydroxy-2-methylhex-2-enoate;hydrochloride (PubChem CID 173070429) has the molecular formula C11H22ClNO3 and a molecular weight of 251.75 g/mol. Its IUPAC name is 1-(dimethylamino)ethyl 4-hydroxy-2-methylhex-2-enoate;hydrochloride.

Molecular Properties

Compound Name1-(dimethylamino)ethyl 4-hydroxy-2-methylhex-2-enoate;hydrochloride
PubChem CID173070429
Molecular FormulaC11H22ClNO3
Molecular Weight251.75 g/mol
Exact Mass251.13
IUPAC Name1-(dimethylamino)ethyl 4-hydroxy-2-methylhex-2-enoate;hydrochloride
SMILESCCC(O)C=C(C)C(=O)OC(C)N(C)C.Cl
InChIInChI=1S/C11H21NO3.ClH/c1-6-10(13)7-8(2)11(14)15-9(3)12(4)5;/h7,9-10,13H,6H2,1-5H3;1H
InChIKeyQLHZYNWRYUJROC-UHFFFAOYSA-N
XLogP1.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.75
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrobromide
CID 19073826
1-(dimethylamino)ethyl 2-methylprop-2-enoate;2-methylhex-2-enamide
CID 174925425
ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate
CID 88573956
1-hydroxypropyl 2-methylbut-2-enoate
CID 174401759
1-(dimethylamino)ethyl 2-hydroxyacetate
CID 154486667
1-(dimethylamino)ethyl nonanoate
CID 88815154
pentan-2-yl (E)-2,4-dimethylhex-2-enoate
CID 91749763
ethyl (E)-2,4-dimethylhex-2-enoate
CID 12550546
methyl 4,8-dihydroxy-2-methylnon-2-enoate
CID 173440070
propan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate
CID 88811779
ethyl (E,4R)-4-acetyloxy-2-methylpent-2-enoate
CID 10488247
(1-amino-1-hydroxypropyl) (E)-4-(dimethylamino)-2-methylpent-2-enoate
CID 142632271

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)ethyl 4-hydroxy-2-methylhex-2-enoate;hydrochloride?
The IUPAC name of 1-(dimethylamino)ethyl 4-hydroxy-2-methylhex-2-enoate;hydrochloride (CID 173070429) is 1-(dimethylamino)ethyl 4-hydroxy-2-methylhex-2-enoate;hydrochloride.
What is the SMILES notation for 1-(dimethylamino)ethyl 4-hydroxy-2-methylhex-2-enoate;hydrochloride?
The canonical SMILES for 1-(dimethylamino)ethyl 4-hydroxy-2-methylhex-2-enoate;hydrochloride is CCC(O)C=C(C)C(=O)OC(C)N(C)C.Cl.
What is the InChIKey of 1-(dimethylamino)ethyl 4-hydroxy-2-methylhex-2-enoate;hydrochloride?
The InChIKey is QLHZYNWRYUJROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3.ClH/c1-6-10(13)7-8(2)11(14)15-9(3)12(4)5;/h7,9-10,13H,6H2,1-5H3;1H.
What are the key properties of 1-(dimethylamino)ethyl 4-hydroxy-2-methylhex-2-enoate;hydrochloride?
1-(dimethylamino)ethyl 4-hydroxy-2-methylhex-2-enoate;hydrochloride has a molecular weight of 251.75 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)ethyl 4-hydroxy-2-methylhex-2-enoate;hydrochloride is sourced from PubChem (CID 173070429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).