imidazol-1-yl 2-butylhexanoate

C13H22N2O2 — CID 174655317

IUPACimidazol-1-yl 2-butylhexanoate
SMILESCCCCC(CCCC)C(=O)On1ccnc1
InChIInChI=1S/C13H22N2O2/c1-3-5-7-12(8-6-4-2)13(16)17-15-10-9-14-11-15/h9-12H,3-8H2,1-2H3
InChIKeyKEFNATZEXTYCNI-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.83
Rot. Bonds8

About imidazol-1-yl 2-butylhexanoate

imidazol-1-yl 2-butylhexanoate (PubChem CID 174655317) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is imidazol-1-yl 2-butylhexanoate.

Molecular Properties

Compound Nameimidazol-1-yl 2-butylhexanoate
PubChem CID174655317
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nameimidazol-1-yl 2-butylhexanoate
SMILESCCCCC(CCCC)C(=O)On1ccnc1
InChIInChI=1S/C13H22N2O2/c1-3-5-7-12(8-6-4-2)13(16)17-15-10-9-14-11-15/h9-12H,3-8H2,1-2H3
InChIKeyKEFNATZEXTYCNI-UHFFFAOYSA-N
XLogP2.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

imidazol-1-yl tetradecanoate
CID 175546759
imidazol-1-yl hexanoate;iron
CID 175419360
imidazol-1-yl heptanoate
CID 175410491
ethyl imidazol-1-yl carbonate
CID 174735954
1-butoxyimidazole
CID 89011034
(2S)-2-imidazol-1-yloxycarbonyl-3-methylbutanoic acid
CID 67801595
imidazol-1-yl (Z)-octadec-9-enoate
CID 141294503
butyl imidazole-1-carboxylate
CID 12840941
2-butylhexanoyloxy 2-butylhexaneperoxoate
CID 157198454
butyl 2-butylhexanoate;stannane
CID 172996715
6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate
CID 156751259
(5R)-1-imidazol-1-ylnonan-5-ol
CID 118889923

Frequently Asked Questions

What is the IUPAC name of imidazol-1-yl 2-butylhexanoate?
The IUPAC name of imidazol-1-yl 2-butylhexanoate (CID 174655317) is imidazol-1-yl 2-butylhexanoate.
What is the SMILES notation for imidazol-1-yl 2-butylhexanoate?
The canonical SMILES for imidazol-1-yl 2-butylhexanoate is CCCCC(CCCC)C(=O)On1ccnc1.
What is the InChIKey of imidazol-1-yl 2-butylhexanoate?
The InChIKey is KEFNATZEXTYCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-3-5-7-12(8-6-4-2)13(16)17-15-10-9-14-11-15/h9-12H,3-8H2,1-2H3.
What are the key properties of imidazol-1-yl 2-butylhexanoate?
imidazol-1-yl 2-butylhexanoate has a molecular weight of 238.33 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-yl 2-butylhexanoate is sourced from PubChem (CID 174655317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).