1-[4-(1,2,3-trimethylcyclopenta-2,4-dien-1-yl)butyl]imidazole

C15H22N2 — CID 175252747

IUPAC1-[4-(1,2,3-trimethylcyclopenta-2,4-dien-1-yl)butyl]imidazole
SMILESCC1=C(C)C(C)(CCCCn2ccnc2)C=C1
InChIInChI=1S/C15H22N2/c1-13-6-8-15(3,14(13)2)7-4-5-10-17-11-9-16-12-17/h6,8-9,11-12H,4-5,7,10H2,1-3H3
InChIKeyQODFRIXJCGRXBX-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.97
Rot. Bonds5

About 1-[4-(1,2,3-trimethylcyclopenta-2,4-dien-1-yl)butyl]imidazole

1-[4-(1,2,3-trimethylcyclopenta-2,4-dien-1-yl)butyl]imidazole (PubChem CID 175252747) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 1-[4-(1,2,3-trimethylcyclopenta-2,4-dien-1-yl)butyl]imidazole.

Molecular Properties

Compound Name1-[4-(1,2,3-trimethylcyclopenta-2,4-dien-1-yl)butyl]imidazole
PubChem CID175252747
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name1-[4-(1,2,3-trimethylcyclopenta-2,4-dien-1-yl)butyl]imidazole
SMILESCC1=C(C)C(C)(CCCCn2ccnc2)C=C1
InChIInChI=1S/C15H22N2/c1-13-6-8-15(3,14(13)2)7-4-5-10-17-11-9-16-12-17/h6,8-9,11-12H,4-5,7,10H2,1-3H3
InChIKeyQODFRIXJCGRXBX-UHFFFAOYSA-N
XLogP3.97
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2,3-trimethylcyclopenta-2,4-dien-1-yl)butyl]imidazole?
The IUPAC name of 1-[4-(1,2,3-trimethylcyclopenta-2,4-dien-1-yl)butyl]imidazole (CID 175252747) is 1-[4-(1,2,3-trimethylcyclopenta-2,4-dien-1-yl)butyl]imidazole.
What is the SMILES notation for 1-[4-(1,2,3-trimethylcyclopenta-2,4-dien-1-yl)butyl]imidazole?
The canonical SMILES for 1-[4-(1,2,3-trimethylcyclopenta-2,4-dien-1-yl)butyl]imidazole is CC1=C(C)C(C)(CCCCn2ccnc2)C=C1.
What is the InChIKey of 1-[4-(1,2,3-trimethylcyclopenta-2,4-dien-1-yl)butyl]imidazole?
The InChIKey is QODFRIXJCGRXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-13-6-8-15(3,14(13)2)7-4-5-10-17-11-9-16-12-17/h6,8-9,11-12H,4-5,7,10H2,1-3H3.
What are the key properties of 1-[4-(1,2,3-trimethylcyclopenta-2,4-dien-1-yl)butyl]imidazole?
1-[4-(1,2,3-trimethylcyclopenta-2,4-dien-1-yl)butyl]imidazole has a molecular weight of 230.35 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2,3-trimethylcyclopenta-2,4-dien-1-yl)butyl]imidazole is sourced from PubChem (CID 175252747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).