butyl 3-[4-(3-hydroxypropyl)imidazol-1-yl]propanoate

C13H22N2O3 — CID 166402284

IUPACbutyl 3-[4-(3-hydroxypropyl)imidazol-1-yl]propanoate
SMILESCCCCOC(=O)CCn1cnc(CCCO)c1
InChIInChI=1S/C13H22N2O3/c1-2-3-9-18-13(17)6-7-15-10-12(14-11-15)5-4-8-16/h10-11,16H,2-9H2,1H3
InChIKeyVCGBEZFOXIKUBI-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.54
Rot. Bonds9

About butyl 3-[4-(3-hydroxypropyl)imidazol-1-yl]propanoate

butyl 3-[4-(3-hydroxypropyl)imidazol-1-yl]propanoate (PubChem CID 166402284) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is butyl 3-[4-(3-hydroxypropyl)imidazol-1-yl]propanoate.

Molecular Properties

Compound Namebutyl 3-[4-(3-hydroxypropyl)imidazol-1-yl]propanoate
PubChem CID166402284
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namebutyl 3-[4-(3-hydroxypropyl)imidazol-1-yl]propanoate
SMILESCCCCOC(=O)CCn1cnc(CCCO)c1
InChIInChI=1S/C13H22N2O3/c1-2-3-9-18-13(17)6-7-15-10-12(14-11-15)5-4-8-16/h10-11,16H,2-9H2,1H3
InChIKeyVCGBEZFOXIKUBI-UHFFFAOYSA-N
XLogP1.54
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-[4-(3-hydroxypropyl)imidazol-1-yl]propanoate
CID 167784848
butyl 3-(4-nitroimidazol-1-yl)propanoate
CID 112725093
ethyl 3-[1-(3-aminopropyl)imidazol-4-yl]propanoate
CID 70612970
1-(4-fluorophenyl)-3-[4-(3-hydroxypropyl)imidazol-1-yl]propan-1-one
CID 167771149
(1-pentylimidazol-4-yl)methanol
CID 11147952
methyl 3-[4-(ethylaminomethyl)imidazol-1-yl]propanoate
CID 106718603
hexadecyl 4-hydroxybutanoate
CID 14997818
butyl 7-hydroxyheptanoate
CID 54028620
butyl 12-hydroxydodecanoate
CID 18364328
4-butyl-1-(3-methylbutyl)imidazole
CID 164535740
3-[4-(aminomethyl)imidazol-1-yl]propan-1-ol
CID 106717943
1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate
CID 87069047

Frequently Asked Questions

What is the IUPAC name of butyl 3-[4-(3-hydroxypropyl)imidazol-1-yl]propanoate?
The IUPAC name of butyl 3-[4-(3-hydroxypropyl)imidazol-1-yl]propanoate (CID 166402284) is butyl 3-[4-(3-hydroxypropyl)imidazol-1-yl]propanoate.
What is the SMILES notation for butyl 3-[4-(3-hydroxypropyl)imidazol-1-yl]propanoate?
The canonical SMILES for butyl 3-[4-(3-hydroxypropyl)imidazol-1-yl]propanoate is CCCCOC(=O)CCn1cnc(CCCO)c1.
What is the InChIKey of butyl 3-[4-(3-hydroxypropyl)imidazol-1-yl]propanoate?
The InChIKey is VCGBEZFOXIKUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-2-3-9-18-13(17)6-7-15-10-12(14-11-15)5-4-8-16/h10-11,16H,2-9H2,1H3.
What are the key properties of butyl 3-[4-(3-hydroxypropyl)imidazol-1-yl]propanoate?
butyl 3-[4-(3-hydroxypropyl)imidazol-1-yl]propanoate has a molecular weight of 254.33 g/mol, XLogP of 1.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[4-(3-hydroxypropyl)imidazol-1-yl]propanoate is sourced from PubChem (CID 166402284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).