pentanoyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate

C15H24N2O4 — CID 174359749

IUPACpentanoyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate
SMILESCCCCC(=O)OC(=O)c1nc(CCC)[nH]c1C(C)(C)O
InChIInChI=1S/C15H24N2O4/c1-5-7-9-11(18)21-14(19)12-13(15(3,4)20)17-10(16-12)8-6-2/h20H,5-9H2,1-4H3,(H,16,17)
InChIKeyHECXAGCIKIMNCB-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.46
Rot. Bonds7

About pentanoyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate

pentanoyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate (PubChem CID 174359749) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is pentanoyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Namepentanoyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate
PubChem CID174359749
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Namepentanoyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate
SMILESCCCCC(=O)OC(=O)c1nc(CCC)[nH]c1C(C)(C)O
InChIInChI=1S/C15H24N2O4/c1-5-7-9-11(18)21-14(19)12-13(15(3,4)20)17-10(16-12)8-6-2/h20H,5-9H2,1-4H3,(H,16,17)
InChIKeyHECXAGCIKIMNCB-UHFFFAOYSA-N
XLogP2.46
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(2-methoxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylic acid
CID 67476922
1-(5-ethyl-2-propyl-1H-imidazol-4-yl)ethanone
CID 22574990
dipentanoyl hexanedioate
CID 174373362
diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate;hydrochloride
CID 67024452
diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate
CID 10611949
ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate
CID 18950842
5-(hydroxymethyl)-2-propyl-1H-imidazole-4-carboxylic acid
CID 172824911
2-(2-ethoxybutyl)-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylic acid
CID 57066107
pentanoyl 3-hydroxy-2,2-dimethylpropanoate
CID 174800494
2-butyl-1H-imidazole-4,5-dicarboxylic acid
CID 19036100
pentanoyl 4-aminobenzoate
CID 57186397
pentanoyl 3,4,5-trihydroxybenzoate
CID 174449585

Frequently Asked Questions

What is the IUPAC name of pentanoyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate?
The IUPAC name of pentanoyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate (CID 174359749) is pentanoyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for pentanoyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate?
The canonical SMILES for pentanoyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate is CCCCC(=O)OC(=O)c1nc(CCC)[nH]c1C(C)(C)O.
What is the InChIKey of pentanoyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate?
The InChIKey is HECXAGCIKIMNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-5-7-9-11(18)21-14(19)12-13(15(3,4)20)17-10(16-12)8-6-2/h20H,5-9H2,1-4H3,(H,16,17).
What are the key properties of pentanoyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate?
pentanoyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentanoyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 174359749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).