(Z)-but-2-enedioic acid;1-methyl-4-methylidenepiperidine

C11H17NO4 — CID 67948115

IUPAC(Z)-but-2-enedioic acid;1-methyl-4-methylidenepiperidine
SMILESC=C1CCN(C)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C7H13N.C4H4O4/c1-7-3-5-8(2)6-4-7;5-3(6)1-2-4(7)8/h1,3-6H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXOTJYKGIHUJORG-BTJKTKAUSA-N
MW227.26 g/mol
LogP0.98
Rot. Bonds2

About (Z)-but-2-enedioic acid;1-methyl-4-methylidenepiperidine

(Z)-but-2-enedioic acid;1-methyl-4-methylidenepiperidine (PubChem CID 67948115) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-methyl-4-methylidenepiperidine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-methyl-4-methylidenepiperidine
PubChem CID67948115
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(Z)-but-2-enedioic acid;1-methyl-4-methylidenepiperidine
SMILESC=C1CCN(C)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C7H13N.C4H4O4/c1-7-3-5-8(2)6-4-7;5-3(6)1-2-4(7)8/h1,3-6H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXOTJYKGIHUJORG-BTJKTKAUSA-N
XLogP0.98
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-methyl-4-methylidenepiperidine?
The IUPAC name of (Z)-but-2-enedioic acid;1-methyl-4-methylidenepiperidine (CID 67948115) is (Z)-but-2-enedioic acid;1-methyl-4-methylidenepiperidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-methyl-4-methylidenepiperidine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-methyl-4-methylidenepiperidine is C=C1CCN(C)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-methyl-4-methylidenepiperidine?
The InChIKey is XOTJYKGIHUJORG-BTJKTKAUSA-N. The full InChI is InChI=1S/C7H13N.C4H4O4/c1-7-3-5-8(2)6-4-7;5-3(6)1-2-4(7)8/h1,3-6H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-methyl-4-methylidenepiperidine?
(Z)-but-2-enedioic acid;1-methyl-4-methylidenepiperidine has a molecular weight of 227.26 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-methyl-4-methylidenepiperidine is sourced from PubChem (CID 67948115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).