(Z)-but-2-enedioic acid;2-butyl-1-methylimidazole

C12H18N2O4 — CID 174928175

IUPAC(Z)-but-2-enedioic acid;2-butyl-1-methylimidazole
SMILESCCCCc1nccn1C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H14N2.C4H4O4/c1-3-4-5-8-9-6-7-10(8)2;5-3(6)1-2-4(7)8/h6-7H,3-5H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQCIIZFXFWNGKJC-BTJKTKAUSA-N
MW254.29 g/mol
LogP1.47
Rot. Bonds5

About (Z)-but-2-enedioic acid;2-butyl-1-methylimidazole

(Z)-but-2-enedioic acid;2-butyl-1-methylimidazole (PubChem CID 174928175) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-butyl-1-methylimidazole.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-butyl-1-methylimidazole
PubChem CID174928175
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(Z)-but-2-enedioic acid;2-butyl-1-methylimidazole
SMILESCCCCc1nccn1C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H14N2.C4H4O4/c1-3-4-5-8-9-6-7-10(8)2;5-3(6)1-2-4(7)8/h6-7H,3-5H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQCIIZFXFWNGKJC-BTJKTKAUSA-N
XLogP1.47
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-dodecyl-1-methylimidazole;prop-2-enoic acid
CID 175068688
2-butyl-1-methylimidazole;propan-2-ol;hydrochloride
CID 175427574
2-butyl-1-methylimidazole;fluoroform
CID 162050255
1-methyl-2-nonylimidazole
CID 67393993
1-methyl-2-pentadecylimidazole
CID 68899434
1-(1-methylimidazol-2-yl)heptan-4-one
CID 79761318
4-(1-methylimidazol-2-yl)butanoic acid;hydrobromide
CID 175058190
1-methyl-2-[3-(1-methylimidazol-2-yl)propyl]imidazole
CID 67392091
alumane;2-hexyl-1-methylimidazole;tetrahydrochloride
CID 174887731
10-(1-methylimidazol-2-yl)decanoic acid
CID 69479217
4-(1-methylimidazol-2-yl)but-2-enoic acid;hydrochloride
CID 175076990
2-butyl-1-methylimidazole;dibutyl hydrogen phosphate
CID 175055742

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-butyl-1-methylimidazole?
The IUPAC name of (Z)-but-2-enedioic acid;2-butyl-1-methylimidazole (CID 174928175) is (Z)-but-2-enedioic acid;2-butyl-1-methylimidazole.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-butyl-1-methylimidazole?
The canonical SMILES for (Z)-but-2-enedioic acid;2-butyl-1-methylimidazole is CCCCc1nccn1C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-butyl-1-methylimidazole?
The InChIKey is QCIIZFXFWNGKJC-BTJKTKAUSA-N. The full InChI is InChI=1S/C8H14N2.C4H4O4/c1-3-4-5-8-9-6-7-10(8)2;5-3(6)1-2-4(7)8/h6-7H,3-5H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-butyl-1-methylimidazole?
(Z)-but-2-enedioic acid;2-butyl-1-methylimidazole has a molecular weight of 254.29 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-butyl-1-methylimidazole is sourced from PubChem (CID 174928175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).