[(E)-2-ethoxycarbonyl-3-imino-5-methylhex-1-enyl]-methylazanium

C11H21N2O2+ — CID 144666629

IUPAC[(E)-2-ethoxycarbonyl-3-imino-5-methylhex-1-enyl]-methylazanium
SMILES[H]/N=C(CC(C)C)/C(=C\[NH2+]C)C(=O)OCC
InChIInChI=1S/C11H20N2O2/c1-5-15-11(14)9(7-13-4)10(12)6-8(2)3/h7-8,12-13H,5-6H2,1-4H3/p+1/b9-7+,12-10+
InChIKeyZHGDIFUCQAXCEV-LKJUMTHSSA-O
MW213.30 g/mol
LogP0.69
Rot. Bonds6

About [(E)-2-ethoxycarbonyl-3-imino-5-methylhex-1-enyl]-methylazanium

[(E)-2-ethoxycarbonyl-3-imino-5-methylhex-1-enyl]-methylazanium (PubChem CID 144666629) has the molecular formula C11H21N2O2+ and a molecular weight of 213.30 g/mol. Its IUPAC name is [(E)-2-ethoxycarbonyl-3-imino-5-methylhex-1-enyl]-methylazanium.

Molecular Properties

Compound Name[(E)-2-ethoxycarbonyl-3-imino-5-methylhex-1-enyl]-methylazanium
PubChem CID144666629
Molecular FormulaC11H21N2O2+
Molecular Weight213.30 g/mol
Exact Mass213.16
IUPAC Name[(E)-2-ethoxycarbonyl-3-imino-5-methylhex-1-enyl]-methylazanium
SMILES[H]/N=C(CC(C)C)/C(=C\[NH2+]C)C(=O)OCC
InChIInChI=1S/C11H20N2O2/c1-5-15-11(14)9(7-13-4)10(12)6-8(2)3/h7-8,12-13H,5-6H2,1-4H3/p+1/b9-7+,12-10+
InChIKeyZHGDIFUCQAXCEV-LKJUMTHSSA-O
XLogP0.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-imino-3-sulfanylpropanoate
CID 23182282
2-ethoxycarbonyl-5-methylhex-2-enoic acid
CID 87776954
ethyl 2-[hydroxy(methyl)amino]-2-iminoacetate
CID 24976651
(4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid
CID 174606084
ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate
CID 11053233
ethyl 2-amino-2-iminoacetate
CID 19017716
diethyl 2-(2,3-dimethylbutylidene)propanedioate
CID 90311904
ethyl 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate
CID 76641612
ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 14003879
ethyl 2-(ethoxymethylidene)-4-methylpentanoate
CID 154330552
1-ethoxy-3-imino-5-methyl-1-oxohexane-2-sulfinic acid
CID 56982663
acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746

Frequently Asked Questions

What is the IUPAC name of [(E)-2-ethoxycarbonyl-3-imino-5-methylhex-1-enyl]-methylazanium?
The IUPAC name of [(E)-2-ethoxycarbonyl-3-imino-5-methylhex-1-enyl]-methylazanium (CID 144666629) is [(E)-2-ethoxycarbonyl-3-imino-5-methylhex-1-enyl]-methylazanium.
What is the SMILES notation for [(E)-2-ethoxycarbonyl-3-imino-5-methylhex-1-enyl]-methylazanium?
The canonical SMILES for [(E)-2-ethoxycarbonyl-3-imino-5-methylhex-1-enyl]-methylazanium is [H]/N=C(CC(C)C)/C(=C\[NH2+]C)C(=O)OCC.
What is the InChIKey of [(E)-2-ethoxycarbonyl-3-imino-5-methylhex-1-enyl]-methylazanium?
The InChIKey is ZHGDIFUCQAXCEV-LKJUMTHSSA-O. The full InChI is InChI=1S/C11H20N2O2/c1-5-15-11(14)9(7-13-4)10(12)6-8(2)3/h7-8,12-13H,5-6H2,1-4H3/p+1/b9-7+,12-10+.
What are the key properties of [(E)-2-ethoxycarbonyl-3-imino-5-methylhex-1-enyl]-methylazanium?
[(E)-2-ethoxycarbonyl-3-imino-5-methylhex-1-enyl]-methylazanium has a molecular weight of 213.30 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-ethoxycarbonyl-3-imino-5-methylhex-1-enyl]-methylazanium is sourced from PubChem (CID 144666629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).