4-imidazol-1-ylbutyl 2,2-dimethylpropanoate

C12H20N2O2 — CID 121289390

IUPAC4-imidazol-1-ylbutyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCCn1ccnc1
InChIInChI=1S/C12H20N2O2/c1-12(2,3)11(15)16-9-5-4-7-14-8-6-13-10-14/h6,8,10H,4-5,7,9H2,1-3H3
InChIKeyMMUITKATDNTHQT-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.25
Rot. Bonds5

About 4-imidazol-1-ylbutyl 2,2-dimethylpropanoate

4-imidazol-1-ylbutyl 2,2-dimethylpropanoate (PubChem CID 121289390) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-imidazol-1-ylbutyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name4-imidazol-1-ylbutyl 2,2-dimethylpropanoate
PubChem CID121289390
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name4-imidazol-1-ylbutyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCCn1ccnc1
InChIInChI=1S/C12H20N2O2/c1-12(2,3)11(15)16-9-5-4-7-14-8-6-13-10-14/h6,8,10H,4-5,7,9H2,1-3H3
InChIKeyMMUITKATDNTHQT-UHFFFAOYSA-N
XLogP2.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-imidazol-1-ylethyl carbonate
CID 58743666
1-[14-(3,3-dimethylbutoxy)tetradecyl]imidazole
CID 126578367
1-(13-ethoxytridecyl)imidazole
CID 145255635
propyl 8-imidazol-1-yloctanoate
CID 54366798
1-(11,11-dimethyldodecyl)imidazole
CID 118887404
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
1-[3-(2,2-dimethylpropoxy)propyl]imidazole
CID 166921523
6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid
CID 14327319
carbonic acid;1-dodecylimidazole
CID 175596781
2-imidazol-1-ylethyl 2-tert-butyl-4,4-dimethylpentanoate
CID 123182139
3-amino-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide
CID 64686152
nonyl 8-(3-imidazol-1-ylpropylamino)octanoate
CID 177020233

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-ylbutyl 2,2-dimethylpropanoate?
The IUPAC name of 4-imidazol-1-ylbutyl 2,2-dimethylpropanoate (CID 121289390) is 4-imidazol-1-ylbutyl 2,2-dimethylpropanoate.
What is the SMILES notation for 4-imidazol-1-ylbutyl 2,2-dimethylpropanoate?
The canonical SMILES for 4-imidazol-1-ylbutyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCCCn1ccnc1.
What is the InChIKey of 4-imidazol-1-ylbutyl 2,2-dimethylpropanoate?
The InChIKey is MMUITKATDNTHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-12(2,3)11(15)16-9-5-4-7-14-8-6-13-10-14/h6,8,10H,4-5,7,9H2,1-3H3.
What are the key properties of 4-imidazol-1-ylbutyl 2,2-dimethylpropanoate?
4-imidazol-1-ylbutyl 2,2-dimethylpropanoate has a molecular weight of 224.30 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-ylbutyl 2,2-dimethylpropanoate is sourced from PubChem (CID 121289390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).