2-tert-butyl-4,5-bis(2-methylbutan-2-yl)imidazole-2-carboxylic acid;5-ethylcyclopenta-1,3-diene

C25H42N2O2 — CID 89455431

IUPAC2-tert-butyl-4,5-bis(2-methylbutan-2-yl)imidazole-2-carboxylic acid;5-ethylcyclopenta-1,3-diene
SMILESCCC(C)(C)C1=NC(C(=O)O)(C(C)(C)C)N=C1C(C)(C)CC.CCC1C=CC=C1
InChIInChI=1S/C18H32N2O2.C7H10/c1-10-16(6,7)12-13(17(8,9)11-2)20-18(19-12,14(21)22)15(3,4)5;1-2-7-5-3-4-6-7/h10-11H2,1-9H3,(H,21,22);3-7H,2H2,1H3
InChIKeyRTBQBDAUGNWUTK-UHFFFAOYSA-N
MW402.62 g/mol
LogP6.72
Rot. Bonds6

About 2-tert-butyl-4,5-bis(2-methylbutan-2-yl)imidazole-2-carboxylic acid;5-ethylcyclopenta-1,3-diene

2-tert-butyl-4,5-bis(2-methylbutan-2-yl)imidazole-2-carboxylic acid;5-ethylcyclopenta-1,3-diene (PubChem CID 89455431) has the molecular formula C25H42N2O2 and a molecular weight of 402.62 g/mol. Its IUPAC name is 2-tert-butyl-4,5-bis(2-methylbutan-2-yl)imidazole-2-carboxylic acid;5-ethylcyclopenta-1,3-diene.

Molecular Properties

Compound Name2-tert-butyl-4,5-bis(2-methylbutan-2-yl)imidazole-2-carboxylic acid;5-ethylcyclopenta-1,3-diene
PubChem CID89455431
Molecular FormulaC25H42N2O2
Molecular Weight402.62 g/mol
Exact Mass402.32
IUPAC Name2-tert-butyl-4,5-bis(2-methylbutan-2-yl)imidazole-2-carboxylic acid;5-ethylcyclopenta-1,3-diene
SMILESCCC(C)(C)C1=NC(C(=O)O)(C(C)(C)C)N=C1C(C)(C)CC.CCC1C=CC=C1
InChIInChI=1S/C18H32N2O2.C7H10/c1-10-16(6,7)12-13(17(8,9)11-2)20-18(19-12,14(21)22)15(3,4)5;1-2-7-5-3-4-6-7/h10-11H2,1-9H3,(H,21,22);3-7H,2H2,1H3
InChIKeyRTBQBDAUGNWUTK-UHFFFAOYSA-N
XLogP6.72
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,5-bis(2-methylbutan-2-yl)imidazole-2-carboxylic acid;5-ethylcyclopenta-1,3-diene?
The IUPAC name of 2-tert-butyl-4,5-bis(2-methylbutan-2-yl)imidazole-2-carboxylic acid;5-ethylcyclopenta-1,3-diene (CID 89455431) is 2-tert-butyl-4,5-bis(2-methylbutan-2-yl)imidazole-2-carboxylic acid;5-ethylcyclopenta-1,3-diene.
What is the SMILES notation for 2-tert-butyl-4,5-bis(2-methylbutan-2-yl)imidazole-2-carboxylic acid;5-ethylcyclopenta-1,3-diene?
The canonical SMILES for 2-tert-butyl-4,5-bis(2-methylbutan-2-yl)imidazole-2-carboxylic acid;5-ethylcyclopenta-1,3-diene is CCC(C)(C)C1=NC(C(=O)O)(C(C)(C)C)N=C1C(C)(C)CC.CCC1C=CC=C1.
What is the InChIKey of 2-tert-butyl-4,5-bis(2-methylbutan-2-yl)imidazole-2-carboxylic acid;5-ethylcyclopenta-1,3-diene?
The InChIKey is RTBQBDAUGNWUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2.C7H10/c1-10-16(6,7)12-13(17(8,9)11-2)20-18(19-12,14(21)22)15(3,4)5;1-2-7-5-3-4-6-7/h10-11H2,1-9H3,(H,21,22);3-7H,2H2,1H3.
What are the key properties of 2-tert-butyl-4,5-bis(2-methylbutan-2-yl)imidazole-2-carboxylic acid;5-ethylcyclopenta-1,3-diene?
2-tert-butyl-4,5-bis(2-methylbutan-2-yl)imidazole-2-carboxylic acid;5-ethylcyclopenta-1,3-diene has a molecular weight of 402.62 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,5-bis(2-methylbutan-2-yl)imidazole-2-carboxylic acid;5-ethylcyclopenta-1,3-diene is sourced from PubChem (CID 89455431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).