(Z)-but-2-enedioic acid;5-[3-(4-methylpentoxy)propyl]-1H-imidazole

C16H26N2O5 — CID 71456317

IUPAC(Z)-but-2-enedioic acid;5-[3-(4-methylpentoxy)propyl]-1H-imidazole
SMILESCC(C)CCCOCCCc1cnc[nH]1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H22N2O.C4H4O4/c1-11(2)5-3-7-15-8-4-6-12-9-13-10-14-12;5-3(6)1-2-4(7)8/h9-11H,3-8H2,1-2H3,(H,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWSQFSVAUHCBMIN-BTJKTKAUSA-N
MW326.39 g/mol
LogP2.51
Rot. Bonds10

About (Z)-but-2-enedioic acid;5-[3-(4-methylpentoxy)propyl]-1H-imidazole

(Z)-but-2-enedioic acid;5-[3-(4-methylpentoxy)propyl]-1H-imidazole (PubChem CID 71456317) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;5-[3-(4-methylpentoxy)propyl]-1H-imidazole.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;5-[3-(4-methylpentoxy)propyl]-1H-imidazole
PubChem CID71456317
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name(Z)-but-2-enedioic acid;5-[3-(4-methylpentoxy)propyl]-1H-imidazole
SMILESCC(C)CCCOCCCc1cnc[nH]1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H22N2O.C4H4O4/c1-11(2)5-3-7-15-8-4-6-12-9-13-10-14-12;5-3(6)1-2-4(7)8/h9-11H,3-8H2,1-2H3,(H,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWSQFSVAUHCBMIN-BTJKTKAUSA-N
XLogP2.51
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;5-[3-(3,3-dimethylbutoxy)propyl]-1H-imidazole
CID 71451010
(Z)-but-2-enedioic acid;5-[3-(3-methylbutoxy)propyl]-1H-imidazole
CID 71458153
3-(1H-imidazol-5-yl)propyl N-(2-methylpentyl)carbamate
CID 10515050
Cipralisant Maleate
CID 6450822
(E)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-[(2S)-heptan-2-yl]carbamate
CID 9951969
3-(1H-imidazol-5-yl)propyl 3,3-dimethylbutanoate
CID 10922164
5-(3-ethoxypropyl)-1H-imidazole;oxalic acid
CID 11402277
(Z)-but-2-enedioic acid;5-(3-pent-4-ynoxypropyl)-1H-imidazole
CID 44323479
(Z)-but-2-enedioic acid;5-(3-pentoxypropyl)-1H-imidazole
CID 44323502
(Z)-but-2-enedioic acid;5-(3-hexoxypropyl)-1H-imidazole
CID 44323509
oxalic acid;5-(3-pent-4-enoxypropyl)-1H-imidazole
CID 44323524
(Z)-but-2-enedioic acid;5-(3-butoxypropyl)-1H-imidazole
CID 44323538

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;5-[3-(4-methylpentoxy)propyl]-1H-imidazole?
The IUPAC name of (Z)-but-2-enedioic acid;5-[3-(4-methylpentoxy)propyl]-1H-imidazole (CID 71456317) is (Z)-but-2-enedioic acid;5-[3-(4-methylpentoxy)propyl]-1H-imidazole.
What is the SMILES notation for (Z)-but-2-enedioic acid;5-[3-(4-methylpentoxy)propyl]-1H-imidazole?
The canonical SMILES for (Z)-but-2-enedioic acid;5-[3-(4-methylpentoxy)propyl]-1H-imidazole is CC(C)CCCOCCCc1cnc[nH]1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;5-[3-(4-methylpentoxy)propyl]-1H-imidazole?
The InChIKey is WSQFSVAUHCBMIN-BTJKTKAUSA-N. The full InChI is InChI=1S/C12H22N2O.C4H4O4/c1-11(2)5-3-7-15-8-4-6-12-9-13-10-14-12;5-3(6)1-2-4(7)8/h9-11H,3-8H2,1-2H3,(H,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;5-[3-(4-methylpentoxy)propyl]-1H-imidazole?
(Z)-but-2-enedioic acid;5-[3-(4-methylpentoxy)propyl]-1H-imidazole has a molecular weight of 326.39 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;5-[3-(4-methylpentoxy)propyl]-1H-imidazole is sourced from PubChem (CID 71456317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).