ethyl 2,5-dimethyl-4-(methylamino)hex-2-enoate;hydrochloride

C11H22ClNO2 — CID 138108121

IUPACethyl 2,5-dimethyl-4-(methylamino)hex-2-enoate;hydrochloride
SMILESCCOC(=O)C(C)=CC(NC)C(C)C.Cl
InChIInChI=1S/C11H21NO2.ClH/c1-6-14-11(13)9(4)7-10(12-5)8(2)3;/h7-8,10,12H,6H2,1-5H3;1H
InChIKeyDOGUQADNNOKYBX-UHFFFAOYSA-N
MW235.75 g/mol
LogP2.16
Rot. Bonds5

About ethyl 2,5-dimethyl-4-(methylamino)hex-2-enoate;hydrochloride

ethyl 2,5-dimethyl-4-(methylamino)hex-2-enoate;hydrochloride (PubChem CID 138108121) has the molecular formula C11H22ClNO2 and a molecular weight of 235.75 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-(methylamino)hex-2-enoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-(methylamino)hex-2-enoate;hydrochloride
PubChem CID138108121
Molecular FormulaC11H22ClNO2
Molecular Weight235.75 g/mol
Exact Mass235.13
IUPAC Nameethyl 2,5-dimethyl-4-(methylamino)hex-2-enoate;hydrochloride
SMILESCCOC(=O)C(C)=CC(NC)C(C)C.Cl
InChIInChI=1S/C11H21NO2.ClH/c1-6-14-11(13)9(4)7-10(12-5)8(2)3;/h7-8,10,12H,6H2,1-5H3;1H
InChIKeyDOGUQADNNOKYBX-UHFFFAOYSA-N
XLogP2.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.75
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2,5-dimethyl-4-(methylamino)hex-2-enoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-methyl-4-(methylamino)hex-2-enoate
CID 173010838
ethyl (E)-2-methyl-4-(methylamino)-4-propan-2-yliodanuidylbut-2-enoate
CID 163900618
ethyl (E)-2,4-dimethylhex-2-enoate
CID 12550546
ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate
CID 88573956
ethyl (E,4R)-4-acetyloxy-2-methylpent-2-enoate
CID 10488247
ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate
CID 53392007
ethyl 2-methyl-4-(propylamino)pent-2-enoate
CID 146443436
CID 123724512
CID 123724512
ethyl 2-methyl-3-(propan-2-ylamino)prop-2-enoate
CID 171480672
azane;ethyl 4-amino-2-methylhex-2-enoate
CID 173072927
ethyl (E)-2,4-dimethylhenicos-2-enoate
CID 5369344
ethyl (E,4S)-4-[[(E,2R,5R)-6,6-dimethyl-5-(methylamino)-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58650324

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-(methylamino)hex-2-enoate;hydrochloride?
The IUPAC name of ethyl 2,5-dimethyl-4-(methylamino)hex-2-enoate;hydrochloride (CID 138108121) is ethyl 2,5-dimethyl-4-(methylamino)hex-2-enoate;hydrochloride.
What is the SMILES notation for ethyl 2,5-dimethyl-4-(methylamino)hex-2-enoate;hydrochloride?
The canonical SMILES for ethyl 2,5-dimethyl-4-(methylamino)hex-2-enoate;hydrochloride is CCOC(=O)C(C)=CC(NC)C(C)C.Cl.
What is the InChIKey of ethyl 2,5-dimethyl-4-(methylamino)hex-2-enoate;hydrochloride?
The InChIKey is DOGUQADNNOKYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2.ClH/c1-6-14-11(13)9(4)7-10(12-5)8(2)3;/h7-8,10,12H,6H2,1-5H3;1H.
What are the key properties of ethyl 2,5-dimethyl-4-(methylamino)hex-2-enoate;hydrochloride?
ethyl 2,5-dimethyl-4-(methylamino)hex-2-enoate;hydrochloride has a molecular weight of 235.75 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-(methylamino)hex-2-enoate;hydrochloride is sourced from PubChem (CID 138108121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).