(E)-but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride

C11H20ClNO4 — CID 67813181

IUPAC(E)-but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride
SMILESCC1CCCCN1C.Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C7H15N.C4H4O4.ClH/c1-7-5-3-4-6-8(7)2;5-3(6)1-2-4(7)8;/h7H,3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H/b;2-1+;
InChIKeyLNGPNSKXOSUUNU-JITBQSAISA-N
MW265.74 g/mol
LogP1.62
Rot. Bonds2

About (E)-but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride

(E)-but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride (PubChem CID 67813181) has the molecular formula C11H20ClNO4 and a molecular weight of 265.74 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride
PubChem CID67813181
Molecular FormulaC11H20ClNO4
Molecular Weight265.74 g/mol
Exact Mass265.11
IUPAC Name(E)-but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride
SMILESCC1CCCCN1C.Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C7H15N.C4H4O4.ClH/c1-7-5-3-4-6-8(7)2;5-3(6)1-2-4(7)8;/h7H,3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H/b;2-1+;
InChIKeyLNGPNSKXOSUUNU-JITBQSAISA-N
XLogP1.62
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;1,2-dimethylpiperidine;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

4-(1-piperidinyl)-2-(E)-butenoicacid hydrochloride
CID 69844166
(E)-but-2-enedioic acid;1-methylpiperidine
CID 20357465
4-(2,6-Dimethylpiperidin-1-yl)but-2-enoic acid
CID 57194170
(E)-4-[4-(dimethylamino)piperidin-1-yl]but-2-enoic acid
CID 62342524
(E)-4-(2,6-dimethylpiperidin-1-yl)but-2-enoic acid
CID 62342717
But-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride
CID 67813182
1-Methyl-4-methlenepiperidine maleate
CID 67948115
But-2-enedioic acid;1-methyl-4-methylidenepiperidine
CID 67948118
4-Piperidin-1-yl-but-2-enoic acid-HCl
CID 69844167
But-2-enoic acid;1-ethylpiperidine
CID 70245365
bis((E)-but-2-enoic acid);1-piperidin-1-ylethanone
CID 70590123
1-Methylpiperidine;prop-2-enoic acid
CID 91192426

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride?
The IUPAC name of (E)-but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride (CID 67813181) is (E)-but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride.
What is the SMILES notation for (E)-but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride?
The canonical SMILES for (E)-but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride is CC1CCCCN1C.Cl.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride?
The InChIKey is LNGPNSKXOSUUNU-JITBQSAISA-N. The full InChI is InChI=1S/C7H15N.C4H4O4.ClH/c1-7-5-3-4-6-8(7)2;5-3(6)1-2-4(7)8;/h7H,3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H/b;2-1+;.
What are the key properties of (E)-but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride?
(E)-but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride has a molecular weight of 265.74 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1,2-dimethylpiperidine;hydrochloride is sourced from PubChem (CID 67813181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).