(Z)-but-2-enedioic acid;5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole

C18H24N2O4 — CID 6450822

IUPAC(Z)-but-2-enedioic acid;5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole
SMILESCC(C)(C)CCC#C[C@@H]1C[C@H]1c1cnc[nH]1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H20N2.C4H4O4/c1-14(2,3)7-5-4-6-11-8-12(11)13-9-15-10-16-13;5-3(6)1-2-4(7)8/h9-12H,5,7-8H2,1-3H3,(H,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,12-;/m1./s1
InChIKeyQIQWRCNAPQJQLL-COALEZEGSA-N
MW332.40 g/mol
LogP3.05
Rot. Bonds4

About (Z)-but-2-enedioic acid;5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole

(Z)-but-2-enedioic acid;5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole (PubChem CID 6450822) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole
PubChem CID6450822
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(Z)-but-2-enedioic acid;5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole
SMILESCC(C)(C)CCC#C[C@@H]1C[C@H]1c1cnc[nH]1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H20N2.C4H4O4/c1-14(2,3)7-5-4-6-11-8-12(11)13-9-15-10-16-13;5-3(6)1-2-4(7)8/h9-12H,5,7-8H2,1-3H3,(H,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,12-;/m1./s1
InChIKeyQIQWRCNAPQJQLL-COALEZEGSA-N
XLogP3.05
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole with MolForge

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Launch Full Analysis

Related Compounds

(Z)-but-2-enedioic acid;5-[3-(3,3-dimethylbutoxy)propyl]-1H-imidazole
CID 71451010
(Z)-but-2-enedioic acid;5-[3-(4-methylpentoxy)propyl]-1H-imidazole
CID 71456317
(Z)-but-2-enedioic acid;5-[3-(3-methylbutoxy)propyl]-1H-imidazole
CID 71458153
(Z)-but-2-enedioic acid;5-[3-(cyclopropylmethoxy)propyl]-1H-imidazole
CID 44323817
(E)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(3-methylpentyl)carbamate
CID 44370223
(E)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-methylpentyl)carbamate
CID 44370242
(Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclopropylethyl)carbamate
CID 54584379
(Z)-but-2-enedioic acid;5-[3-(2-methylpropoxy)propyl]-1H-imidazole
CID 71452822
(E)-5-(1H-imidazol-5-yl)pent-2-enoic acid;hydrochloride
CID 53230932
Thioperamide maleate salt, solid
CID 16220001
(Z)-but-2-enedioic acid;5-[(Z)-6-cyclohexylhex-3-enyl]-1H-imidazole
CID 66757133
(E)-5-(1H-imidazol-5-yl)pent-2-enoic acid
CID 53230709

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole?
The IUPAC name of (Z)-but-2-enedioic acid;5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole (CID 6450822) is (Z)-but-2-enedioic acid;5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole.
What is the SMILES notation for (Z)-but-2-enedioic acid;5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole?
The canonical SMILES for (Z)-but-2-enedioic acid;5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole is CC(C)(C)CCC#C[C@@H]1C[C@H]1c1cnc[nH]1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole?
The InChIKey is QIQWRCNAPQJQLL-COALEZEGSA-N. The full InChI is InChI=1S/C14H20N2.C4H4O4/c1-14(2,3)7-5-4-6-11-8-12(11)13-9-15-10-16-13;5-3(6)1-2-4(7)8/h9-12H,5,7-8H2,1-3H3,(H,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,12-;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole?
(Z)-but-2-enedioic acid;5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole has a molecular weight of 332.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole is sourced from PubChem (CID 6450822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).