(E)-but-2-enedioic acid;1,4-dimethylpiperidin-1-ium

C11H20NO4+ — CID 142961255

IUPAC(E)-but-2-enedioic acid;1,4-dimethylpiperidin-1-ium
SMILESCC1CC[NH+](C)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C7H15N.C4H4O4/c1-7-3-5-8(2)6-4-7;5-3(6)1-2-4(7)8/h7H,3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p+1/b;2-1+
InChIKeyCJVGOIMDWWIRKY-WLHGVMLRSA-O
MW230.28 g/mol
LogP-0.36
Rot. Bonds2

About (E)-but-2-enedioic acid;1,4-dimethylpiperidin-1-ium

(E)-but-2-enedioic acid;1,4-dimethylpiperidin-1-ium (PubChem CID 142961255) has the molecular formula C11H20NO4+ and a molecular weight of 230.28 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1,4-dimethylpiperidin-1-ium.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1,4-dimethylpiperidin-1-ium
PubChem CID142961255
Molecular FormulaC11H20NO4+
Molecular Weight230.28 g/mol
Exact Mass230.14
IUPAC Name(E)-but-2-enedioic acid;1,4-dimethylpiperidin-1-ium
SMILESCC1CC[NH+](C)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C7H15N.C4H4O4/c1-7-3-5-8(2)6-4-7;5-3(6)1-2-4(7)8/h7H,3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p+1/b;2-1+
InChIKeyCJVGOIMDWWIRKY-WLHGVMLRSA-O
XLogP-0.36
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;piperidine
CID 12196060
(Z)-but-2-enedioic acid;piperidine
CID 12196061
(E)-but-2-enedioic acid;1-methylpiperidine
CID 20357465
(E)-4-(4-methylpiperidin-1-yl)but-2-enoic acid
CID 62343720
(Z)-but-2-enedioic acid;piperidine-4-carboxamide
CID 68978546
But-2-enedioic acid;piperidine-4-carboxamide
CID 68978553
But-2-enedioic acid;piperidine
CID 69594138
(E)-but-2-enedioic acid;1-butylpiperazine
CID 70107079
But-2-enedioic acid;1-butylpiperazine
CID 70107081
(E)-but-2-enoic acid;2,4,6-trimethylpiperidine
CID 70599349
But-2-enoic acid;2,4,6-trimethylpiperidine
CID 70599351
(Z)-but-2-enedioic acid;N,N'-diethyl-2-methylpentane-1,5-diamine
CID 122555160

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1,4-dimethylpiperidin-1-ium?
The IUPAC name of (E)-but-2-enedioic acid;1,4-dimethylpiperidin-1-ium (CID 142961255) is (E)-but-2-enedioic acid;1,4-dimethylpiperidin-1-ium.
What is the SMILES notation for (E)-but-2-enedioic acid;1,4-dimethylpiperidin-1-ium?
The canonical SMILES for (E)-but-2-enedioic acid;1,4-dimethylpiperidin-1-ium is CC1CC[NH+](C)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1,4-dimethylpiperidin-1-ium?
The InChIKey is CJVGOIMDWWIRKY-WLHGVMLRSA-O. The full InChI is InChI=1S/C7H15N.C4H4O4/c1-7-3-5-8(2)6-4-7;5-3(6)1-2-4(7)8/h7H,3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p+1/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1,4-dimethylpiperidin-1-ium?
(E)-but-2-enedioic acid;1,4-dimethylpiperidin-1-ium has a molecular weight of 230.28 g/mol, XLogP of -0.36, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1,4-dimethylpiperidin-1-ium is sourced from PubChem (CID 142961255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).